T. Rungrotmongkol

发表

Designed antiviral ankyrin – A computational approach to combat HIV-1 via intracellular pathway by targeting the viral capsid of HIV-1

N. Rahman, H. Karim, T. Rungrotmongkol, 2019, Journal of Molecular Liquids.

Molecular insights into human receptor binding to 2009 H1N1 influenza A hemagglutinin

T. Rungrotmongkol, S. Hannongbua, Y. Poovorawan, 2010 .

From phylogeny to protein dynamics: A computational hierarchical quest for potent drug identification against an emerging enteropathogen “Yersinia enterocolitica”

Qurat-ul-Ain, Qurat-Ul-Ain, T. Rungrotmongkol, 2018, Journal of Molecular Liquids.

Proteome-wide identification of epitope-based vaccine candidates against multi-drug resistant Proteus mirabilis.

T. Rungrotmongkol, Sajjad Ahmad, S. S. Azam, 2018, Biologicals : journal of the International Association of Biological Standardization.

Susceptibility of antiviral drugs against 2009 influenza A (H1N1) virus.

Thanyada Rungrotmongkol, Supot Hannongbua, Nadtanet Nunthaboot, 2009, Biochemical and biophysical research communications.

Target Identification Using Homopharma and Network-Based Methods for Predicting Compounds Against Dengue Virus-Infected Cells

K. Plaimas, Jinn-Moon Yang, A. Suratanee, 2020, Molecules.

The reaction mechanism of Zika virus NS2B/NS3 serine protease inhibition by dipeptidyl aldehyde: a QM/MM study.

A. Mulholland, T. Rungrotmongkol, B. Nutho, 2019, Physical chemistry chemical physics : PCCP.

Nutho, B., Mulholland, A. J., & Rungrotmongkol, T. (2019). Quantum Mechanics/Molecular Mechanics (QM/MM) Calculations Support a Concerted Reaction Mechanism for the Zika Virus NS2B/NS3 Serine Protease with Its Substrate. Journal of Physical Chemistry B, 123(13), 2889-

A. Mulholland, T. Rungrotmongkol, B. Nutho, 2019 .

Binding pattern and susceptibility of epigallocatechin gallate against envelope protein homodimer of Zika virus: A molecular dynamics study

T. Rungrotmongkol, N. Kungwan, Kowit Hengphasatporn, 2019, Journal of Molecular Liquids.

The significance of naturally occurring neuraminidase quasispecies of H5N1 avian influenza virus on resistance to oseltamivir: a point of concern.

T. Rungrotmongkol, P. Puthavathana, Hatairat Lerdsamran, 2016, The Journal of general virology.

Insights into the Binding Recognition and Susceptibility of Tofacitinib toward Janus Kinases

T. Rungrotmongkol, P. Wolschann, K. Choowongkomon, 2020, ACS omega.

Design of oseltamivir analogs inhibiting neuraminidase of avian influenza virus H5N1.

T. Rungrotmongkol, S. Miertus, S. Hannongbua, 2009, Antiviral research.

Multiple Virtual Screening Strategies for the Discovery of Novel Compounds Active Against Dengue Virus: A Hit Identification Study

T. Langer, T. Rungrotmongkol, P. Wolschann, 2019 .

Towards the design of new electron donors for Ziegler–Natta catalyzed propylene polymerization using QSPR modeling

T. Rungrotmongkol, S. Hannongbua, Manussada Ratanasak, 2015 .

Two novel antimicrobial defensins from rice identified by gene coexpression network analyses

T. Rungrotmongkol, S. Sirikantaramas, R. Sarnthima, 2016, Peptides.

Active site dynamics and combined quantum mechanics/molecular mechanics (QM/MM) modelling of a HIV-1 reverse transcriptase/DNA/dTTP complex.

A. Mulholland, T. Rungrotmongkol, S. Hannongbua, 2007, Journal of molecular graphics & modelling.

Inclusion complexation of pinostrobin with various cyclodextrin derivatives.

T. Rungrotmongkol, P. Wolschann, P. Pongsawasdi, 2016, Journal of molecular graphics & modelling.

Binding pattern of the long acting neuraminidase inhibitor laninamivir towards influenza A subtypes H5N1 and pandemic H1N1.

T. Rungrotmongkol, S. Hannongbua, Nadtanet Nunthaboot, 2012, Journal of molecular graphics & modelling.

Molecular insights into the binding affinity and specificity of the hemagglutinin cleavage loop from four highly pathogenic H5N1 isolates towards the proprotein convertase furin

T. Rungrotmongkol, P. Wolschann, Panita Kongsune, 2012, Monatshefte für Chemie - Chemical Monthly.

Screening of hepatitis C NS5B polymerase inhibitors containing benzothiadiazine core: a steered molecular dynamics

T. Rungrotmongkol, N. Kungwan, B. Nutho, 2017, Journal of biomolecular structure & dynamics.

How strong is the edge effect in the adsorption of anticancer drugs on a graphene cluster?

T. Rungrotmongkol, P. Wolschann, S. Hannongbua, 2016, Journal of Molecular Modeling.

Synthesis and in vitro study of novel neuraminidase inhibitors against avian influenza virus.

A. Prandi, P. Seneci, G. Fassina, 2012, Bioorganic & medicinal chemistry.

Protein–protein interactions between SWCNT/chitosan/EGF and EGF receptor: a model of drug delivery system

T. Rungrotmongkol, S. Hannongbua, N. Kungwan, 2016, Journal of biomolecular structure & dynamics.

Structural Basis of Specific Glucoimidazole and Mannoimidazole Binding by Os3BGlu7

T. Rungrotmongkol, V. Lee, S. Hannongbua, 2020, Biomolecules.

Inhibition of topoisomerase IIα and induction of DNA damage in cholangiocarcinoma cells by altholactone and its halogenated benzoate derivatives.

T. Rungrotmongkol, P. Tuchinda, K. Suksen, 2020, Biomedicine & pharmacotherapy = Biomedecine & pharmacotherapie.

Immuno-informatics driven proteome-wide investigation revealed novel peptide-based vaccine targets against emerging multiple drug resistant Providencia stuartii.

K. Ranaghan, T. Rungrotmongkol, Sajjad Ahmad, 2018, Journal of molecular graphics & modelling.

Source of high pathogenicity of an avian influenza virus H5N1: why H5 is better cleaved by furin.

T. Rungrotmongkol, S. Hannongbua, M. Malaisree, 2008, Biophysical journal.

Effect of D168V mutation in NS3/4A HCV protease on susceptibilities of faldaprevir and danoprevir.

T. Rungrotmongkol, S. Hannongbua, N. Kungwan, 2016, Molecular bioSystems.

Binding mode and free energy prediction of fisetin/β-cyclodextrin inclusion complexes

T. Rungrotmongkol, P. Wolschann, P. Pongsawasdi, 2014, Beilstein journal of organic chemistry.

Conformation study of ɛ-cyclodextrin: Replica exchange molecular dynamics simulations.

T. Rungrotmongkol, H. Okumura, P. Wolschann, 2016, Carbohydrate polymers.

Structural dynamics and susceptibility of anti-HIV drugs against HBV reverse transcriptase

T. Rungrotmongkol, H. Okumura, P. Wolschann, 2020, Journal of biomolecular structure & dynamics.

Molecular recognition of naphthoquinone-containing compounds against human DNA topoisomerase IIα ATPase domain: A molecular modeling study

T. Rungrotmongkol, P. Wolschann, N. Kungwan, 2017 .

Susceptibility of inhibitors against 3C protease of coxsackievirus A16 and enterovirus A71 causing hand, foot and mouth disease: A molecular dynamics study.

T. Rungrotmongkol, P. Wolschann, S. Hannongbua, 2016, Biophysical chemistry.

Cardol triene inhibits dengue infectivity by targeting kl loops and preventing envelope fusion

T. Rungrotmongkol, W. Chavasiri, Kowit Hengphasatporn, 2018, Scientific Reports.

Multi-Level Biological Network Analysis and Drug Repurposing Based on Leukocyte Transcriptomics in Severe COVID-19: In Silico Systems Biology to Precision Medicine

K. Plaimas, A. Suratanee, T. Rungrotmongkol, 2022, Journal of personalized medicine.

Discovery of Anilino-1,4-naphthoquinones as Potent EGFR Tyrosine Kinase Inhibitors: Synthesis, Biological Evaluation, and Comprehensive Molecular Modeling

T. Rungrotmongkol, V. Prachayasittikul, V. Prachayasittikul, 2022, ACS omega.

Discovery of C-12 dithiocarbamate andrographolide analogues as inhibitors of SARS-CoV-2 main protease: In vitro and in silico studies

T. Rungrotmongkol, B. Nutho, R. Saeeng, 2022, Computational and Structural Biotechnology Journal.

A flap motif in human serine hydroxymethyltransferase is important for structural stabilization, ligand binding, and control of product release

T. Rungrotmongkol, S. Maenpuen, P. Chaiyen, 2019, The Journal of Biological Chemistry.

Structural dynamics and kinase inhibitory activity of three generations of tyrosine kinase inhibitors against wild-type, L858R/T790M, and L858R/T790M/C797S forms of EGFR

T. Rungrotmongkol, K. Choowongkomon, R. P. Poo-arporn, 2022, Comput. Biol. Medicine.

The composite nanomaterials containing (R)-thalidomide-molecularly imprinted polymers as a recognition system for enantioselective- controlled release and targeted drug delivery

F. Dickert, T. Rungrotmongkol, R. Suedee, 2015 .

Cavity Closure of 2-Hydroxypropyl-β-Cyclodextrin: Replica Exchange Molecular Dynamics Simulations

T. Rungrotmongkol, H. Okumura, P. Wolschann, 2019, Polymers.

Increased dispersion and solubility of carbon nanotubes noncovalently modified by the polysaccharide biopolymer, chitosan: MD simulations

T. Rungrotmongkol, U. Ruktanonchai, S. Hannongbua, 2011, Chemical Physics Letters.

Theoretical study of metal-free catalytic for catalyzing CO-oxidation with a synergistic effect on P and N co-doped graphene

T. Rungrotmongkol, S. Jungsuttiwong, Rui Zhang, 2022, Scientific reports.

Molecular prediction of oseltamivir efficiency against probable influenza A (H1N1-2009) mutants: molecular modeling approach

Thanyada Rungrotmongkol, Supot Hannongbua, Nadtanet Nunthaboot, 2010, Amino Acids.

A 3D‐RISM/RISM study of the oseltamivir binding efficiency with the wild‐type and resistance‐associated mutant forms of the viral influenza B neuraminidase

Daniel J. Sindhikara, N. Yoshida, F. Hirata, 2016, Protein science : a publication of the Protein Society.

Interaction of 8-anilinonaphthalene-1-sulfonate with SARS-CoV-2 main protease and its application as a fluorescent probe for inhibitor identification

T. Rungrotmongkol, Y. Shigeta, Kowit Hengphasatporn, 2021, Computational and Structural Biotechnology Journal.

Dibromopinocembrin and Dibromopinostrobin Are Potential Anti-Dengue Leads with Mild Animal Toxicity

J. Chu, T. Rungrotmongkol, Y. Shigeta, 2020, Molecules.

Identification of repurposing therapeutics toward SARS-CoV-2 main protease by virtual screening

T. Rungrotmongkol, V. Lee, P. Wolschann, 2022, PloS one.

Discovery of a novel chalcone derivative inhibiting CFTR chloride channel via AMPK activation and its anti-diarrheal application.

T. Rungrotmongkol, W. Chavasiri, Chatchai Muanprasat, 2019, Journal of pharmacological sciences.

Physical properties and biological activities of hesperetin and naringenin in complex with methylated β-cyclodextrin

T. Rungrotmongkol, P. Wolschann, H. Viernstein, 2015, Beilstein journal of organic chemistry.

Computational studies of influenza A virus at three important targets: hemagglutinin, neuraminidase and M2 protein.

T. Rungrotmongkol, S. Hannongbua, Nadtanet Nunthaboot, 2011, Current pharmaceutical design.

Two Flavonoid-Based Compounds from Murraya paniculata as Novel Human Carbonic Anhydrase Isozyme II Inhibitors Detected by a Resazurin Yeast-Based Assay

T. Rungrotmongkol, C. Yompakdee, W. Chavasiri, 2019, Journal of microbiology and biotechnology.

Pharmacophore-Based Virtual Screening and Experimental Validation of Pyrazolone-Derived Inhibitors toward Janus Kinases

T. Rungrotmongkol, Y. Shigeta, P. Wolschann, 2022, ACS omega.

Integration of In Silico Strategies for Drug Repositioning towards P38α Mitogen-Activated Protein Kinase (MAPK) at the Allosteric Site

T. Rungrotmongkol, Panupong Mahalapbutr, Utid Suriya, 2022, Pharmaceutics.

Interactions of HLA-DR and Topoisomerase I Epitope Modulated Genetic Risk for Systemic Sclerosis

H. Noguchi, T. Rungrotmongkol, P. Wolschann, 2019, Scientific Reports.

Discovery of JAK2/3 Inhibitors from Quinoxalinone-Containing Compounds

T. Rungrotmongkol, K. Choowongkomon, Kamonpan Sanachai, 2022, ACS omega.

The Vitality of Swivel Domain Motion in Performance of Enzyme I of Phosphotransferase System; A Comprehensive Molecular Dynamic Study

T. Rungrotmongkol, Gul Sanober, S. S. Azam, 2017 .

Semi-Synthesis of N-Aryl Amide Analogs of Piperine from Piper nigrum and Evaluation of Their Antitrypanosomal, Antimalarial, and Anti-SARS-CoV-2 Main Protease Activities

T. Rungrotmongkol, Y. Shigeta, S. Hannongbua, 2022, Molecules.

Determination of T Cell Responses in Thai Systemic Sclerosis Patients

T. Rungrotmongkol, K. Boonnak, S. Hannongbua, 2022, Journal of immunology research.

Metabolite profiling and identification of novel umami compounds in the chaya leaves of two species using multiplatform metabolomics.

T. Rungrotmongkol, U. Siripatrawan, S. Sirikantaramas, 2022, Food chemistry.

Ethylene insertion in the presence of new alkoxysilane electron donors for Ziegler-Natta catalyzed polyethylene

T. Rungrotmongkol, S. Hannongbua, N. Kungwan, 2017 .

Alkyne-Tagged Apigenin, a Chemical Tool to Navigate Potential Targets of Flavonoid Anti-Dengue Leads

T. Rungrotmongkol, Y. Shigeta, Kowit Hengphasatporn, 2021, Molecules.

Heterogeneous photocatalytic degradation of diuron on zinc oxide: Influence of surface-dependent adsorption on kinetics, degradation pathway, and toxicity of intermediates.

T. Rungrotmongkol, V. Pavarajarn, Sutaporn Meephon, 2019, Journal of environmental sciences.

Aurisin A Complexed with 2,6-Di-O-methyl-β-cyclodextrin Enhances Aqueous Solubility, Thermal Stability, and Antiproliferative Activity against Lung Cancer Cells

T. Rungrotmongkol, Thanapon Charoenwongpaiboon, S. Kanokmedhakul, 2022, International journal of molecular sciences.

Insights into binding molecular mechanism of hemagglutinin H3N2 of influenza virus complexed with arbidol and its derivative: A molecular dynamics simulation perspective

T. Rungrotmongkol, Nadtanet Nunthaboot, B. Nutho, 2022, Comput. Biol. Chem..

Theoretical studies on RNA recognition by Musashi 1 RNA-binding protein

Michael T. Wolfinger, T. Rungrotmongkol, V. Lee, 2022, Scientific Reports.

Effect of Water Microsolvation on the Excited-State Proton Transfer of 3-Hydroxyflavone Enclosed in γ-Cyclodextrin

T. Rungrotmongkol, P. Wolschann, S. Namuangruk, 2021, Molecules.

Molecular insights into inclusion complexes of mansonone E and H enantiomers with various β-cyclodextrins.

T. Rungrotmongkol, P. Wolschann, N. Kungwan, 2018, Journal of molecular graphics & modelling.

Structural insight of DNA topoisomerases I from camptothecin-producing plants revealed by molecular dynamics simulations.

Kazuki Saito, T. Rungrotmongkol, S. Sirikantaramas, 2015, Phytochemistry.

Exploring of paritaprevir and glecaprevir resistance due to A156T mutation of HCV NS3/4A protease: molecular dynamics simulation study

T. Rungrotmongkol, Nadtanet Nunthaboot, B. Nutho, 2021, Journal of biomolecular structure & dynamics.

Low susceptibility of asunaprevir towards R155K and D168A point mutations in HCV NS3/4A protease: A molecular dynamics simulation.

T. Rungrotmongkol, N. Kungwan, B. Nutho, 2019, Journal of molecular graphics & modelling.

A computational study of adsorption of divalent metal ions on graphene oxide

T. Rungrotmongkol, S. Hannongbua, O. Saengsawang, 2017 .

Promising SARS-CoV-2 main protease inhibitor ligand-binding modes evaluated using LB-PaCS-MD/FMO

R. Harada, T. Rungrotmongkol, Y. Shigeta, 2022, Scientific Reports.

Design, synthesis, in vitro, in silico, and SAR studies of flavone analogs towards anti-dengue activity

T. Rungrotmongkol, Y. Shigeta, P. Maitarad, 2022, Scientific reports.

Understanding of the drug resistance mechanism of hepatitis C virus NS3/4A to paritaprevir due to D168N/Y mutations: A molecular dynamics simulation perspective

Thanyada Rungrotmongkol, Nadtanet Nunthaboot, Thitiya Boonma, 2019, Comput. Biol. Chem..

Key Binding and Susceptibility of NS3/4A Serine Protease Inhibitors against Hepatitis C Virus

Thanyada Rungrotmongkol, Supot Hannongbua, Arthitaya Meeprasert, 2014, J. Chem. Inf. Model..

Theoretical and Experimental Studies on Inclusion Complexes of Pinostrobin and β-Cyclodextrins

T. Rungrotmongkol, Koichi Kato, P. Wolschann, 2018, Sensors.

N-Containing α-Mangostin Analogs via Smiles Rearrangement as the Promising Cytotoxic, Antitrypanosomal, and SARS-CoV-2 Main Protease Inhibitory Agents

T. Rungrotmongkol, Y. Shigeta, S. Kamchonwongpaisan, 2023, Molecules.

Encapsulation of alpha-mangostin and hydrophilic beta-cyclodextrins revealed by all-atom molecular dynamics simulations

T. Rungrotmongkol, P. Wolschann, S. Hannongbua, 2019, Journal of Molecular Liquids.

Petrosamine, a potent anticholinesterase pyridoacridine alkaloid from a Thai marine sponge Petrosia n. sp.

T. Rungrotmongkol, K. Ingkaninan, S. Hannongbua, 2008, Bioorganic & medicinal chemistry.

Molecular encapsulation of emodin with various β-cyclodextrin derivatives: A computational study

T. Rungrotmongkol, Panupong Mahalapbutr, Khanittha Kerdpol, 2021, Journal of Molecular Liquids.

Enhanced Solubility and Anticancer Potential of Mansonone G By β-Cyclodextrin-Based Host-Guest Complexation: A Computational and Experimental Study

T. Rungrotmongkol, Thanapon Charoenwongpaiboon, W. Chavasiri, 2019, Biomolecules.

Influence of conformational change of chain unit on the intrinsic negative thermal expansion of polymers

T. Rungrotmongkol, Jia Guo, Yuhui Huang, 2020 .

Molecular Dynamics Simulations of the Interaction of Beta Cyclodextrin with a Lipid Bilayer

Thanyada Rungrotmongkol, Supot Hannongbua, Peter Wolschann, 2015, J. Chem. Inf. Model..

Comparison of Implicit and Explicit Solvation Models for Iota-Cyclodextrin Conformation Analysis from Replica Exchange Molecular Dynamics

Thanyada Rungrotmongkol, Supot Hannongbua, Peter Wolschann, 2017, J. Chem. Inf. Model..

Identification of crucial amino acid residues involved in large ring cyclodextrin synthesis by amylomaltase from Corynebacterium glutamicum

T. Rungrotmongkol, P. Pongsawasdi, S. Murakami, 2023, Computational and structural biotechnology journal.

Encapsulation of α-tocopherol in large-ring cyclodextrin containing 26 α-D-glucopyranose units: A molecular dynamics study

T. Rungrotmongkol, S. Hannongbua, R. P. Poo-arporn, 2021 .

Enhanced stability of a naringenin/2,6-dimethyl β-cyclodextrin inclusion complex: molecular dynamics and free energy calculations based on MM- and QM-PBSA/GBSA.

T. Rungrotmongkol, P. Wolschann, P. Pongsawasdi, 2014, Journal of molecular graphics & modelling.

A theoretical study on the molecular encapsulation of luteolin and pinocembrin with various derivatized beta-cyclodextrins

Lam K. Huynh, T. Rungrotmongkol, N. Kungwan, 2019, Journal of Molecular Structure.

Metadynamics supports molecular dynamics simulation-based binding affinities of eucalyptol and beta-cyclodextrin inclusion complexes

T. Rungrotmongkol, P. Wolschann, Nadtanet Nunthaboot, 2017 .

Co-solvation effect on the binding mode of the α-mangostin/β-cyclodextrin inclusion complex

T. Rungrotmongkol, S. Namuangruk, Sarunya Phunpee, 2015, Beilstein journal of organic chemistry.

Voriconazole Eye Drops: Enhanced Solubility and Stability through Ternary Voriconazole/Sulfobutyl Ether β-Cyclodextrin/Polyvinyl Alcohol Complexes

T. Rungrotmongkol, T. Loftsson, P. Jansook, 2023, International journal of molecular sciences.

Angiotensin converting enzyme inhibitors/cyclodextrin inclusion complexes: solution and solid-state characterizations and their thermal stability

E. Stefánsson, T. Rungrotmongkol, T. Loftsson, 2022, Journal of Inclusion Phenomena and Macrocyclic Chemistry.

The investigation of binary and ternary sulfobutylether-β-cyclodextrin inclusion complexes with asiaticoside in solution and in solid state.

T. Rungrotmongkol, S. Chamni, Panupong Mahalapbutr, 2020, Carbohydrate research.

Identification of Vinyl Sulfone Derivatives as EGFR Tyrosine Kinase Inhibitor: In Vitro and In Silico Studies

T. Rungrotmongkol, K. Choowongkomon, Panupong Mahalapbutr, 2021, Molecules.

The inclusion complexation of daidzein with β-cyclodextrin and 2,6-dimethyl-β-cyclodextrin: a theoretical and experimental study

T. Rungrotmongkol, P. Wolschann, P. Pongsawasdi, 2018, Monatshefte für Chemie - Chemical Monthly.

pH-controlled doxorubicin anticancer loading and release from carbon nanotube noncovalently modified by chitosan: MD simulations.

T. Rungrotmongkol, R. P. Poo-arporn, C. Rungnim, 2016, Journal of molecular graphics & modelling.

Fisetin glycosides synthesized by cyclodextrin glycosyltransferase from Paenibacillus sp. RB01: characterization, molecular docking, and antioxidant activity

T. Rungrotmongkol, Thanapon Charoenwongpaiboon, M. Prousoontorn, 2022, PeerJ.

Eight Indole Alkaloids from the Roots of Maerua siamensis and Their Nitric Oxide Inhibitory Effects

T. Rungrotmongkol, M. Khongkow, Hsun-Shuo Chang, 2022, Molecules.

Structural dynamics and binding free energy of neral-cyclodextrins inclusion complexes: molecular dynamics simulation

T. Rungrotmongkol, P. Wolschann, Nadtanet Nunthaboot, 2017 .

Atomistic insight and modeled elucidation of conessine towards Pseudomonas aeruginosa efflux pump

T. Rungrotmongkol, S. Voravuthikunchai, Thanyaluck Siriyong, 2020, Journal of biomolecular structure & dynamics.

Synthesis, Biological Evaluation and Molecular Docking of Avicequinone C Analogues as Potential Steroid 5α-Reductase Inhibitors.

T. Rungrotmongkol, Wiranpat Karnsomwan, W. De-Eknamkul, 2017, Chemical & pharmaceutical bulletin.

Investigation of interactions between binding residues and solubility of grafted humanized anti-VEGF IgG antibodies expressed as full-length format in the cytoplasm of a novel engineered E. coli SHuffle strain

T. Rungrotmongkol, R. P. Poo-arporn, D. Waraho-Zhmayev, 2021, RSC advances.

Morphology-Dependent Properties of MnOx/ZrO2–CeO2 Nanostructures for the Selective Catalytic Reduction of NO with NH3

T. Rungrotmongkol, Liyi Shi, Dengsong Zhang, 2013 .

Structure–Activity Relationships of NiO on CeO2 Nanorods for the Selective Catalytic Reduction of NO with NH3: Experimental and DFT Studies

T. Rungrotmongkol, Liyi Shi, Dengsong Zhang, 2014 .

Combination of Experimental and Theoretical Investigations of MnOx/Ce0.9Zr0.1O2 Nanorods for Selective Catalytic Reduction of NO with Ammonia

T. Rungrotmongkol, Liyi Shi, Dengsong Zhang, 2013 .

Intrinsic property and catalytic performance of single and double metal atoms incorporated g-C3N4 for O2 activation: A DFT insight

T. Rungrotmongkol, S. Jungsuttiwong, S. Namuangruk, 2021 .

Solubility enhancement of poorly water soluble domperidone by complexation with the large ring cyclodextrin.

T. Rungrotmongkol, Kanitha Tananuwong, T. Ueno, 2021, International journal of pharmaceutics.

Pharmacogenetics and Precision Medicine Approaches for the Improvement of COVID-19 Therapies

T. Rungrotmongkol, C. Sukasem, M. Biswas, 2022, Frontiers in Pharmacology.

Prediction of the Glass Transition Temperature in Polyethylene Terephthalate/Polyethylene Vanillate (PET/PEV) Blends: A Molecular Dynamics Study

T. Rungrotmongkol, T. Remsungnen, A. Vangnai, 2022, Polymers.

Structural dynamics and susceptibility of isobutylamido thiazolyl resorcinol (ThiamidolTM) against human and mushroom tyrosinases.

T. Rungrotmongkol, Panupong Mahalapbutr, Napat Kongtaworn, 2023, Journal of biomolecular structure & dynamics.

Computational screening of chalcones acting against topoisomerase IIα and their cytotoxicity towards cancer cell lines

T. Rungrotmongkol, P. Wolschann, N. Kungwan, 2018, Journal of enzyme inhibition and medicinal chemistry.

Replica exchange molecular dynamics simulation of chitosan for drug delivery system based on carbon nanotube.

T. Rungrotmongkol, H. Okumura, S. Hannongbua, 2013, Journal of molecular graphics & modelling.

Molecular dynamics properties of varying amounts of the anticancer drug gemcitabine inside an open-ended single-walled carbon nanotube

T. Rungrotmongkol, S. Hannongbua, C. Rungnim, 2012 .

High-level QM/MM calculations support the concerted mechanism for Michael addition and covalent complex formation in thymidylate synthase.

A. Mulholland, T. Rungrotmongkol, S. Hannongbua, 2015, Journal of chemical theory and computation.

Binding specificity of polypeptide substrates in NS2B/NS3pro serine protease of dengue virus type 2: A molecular dynamics Study.

H. Wahab, T. Rungrotmongkol, S. Choi, 2015, Journal of molecular graphics & modelling.

Molecular encapsulation of a key odor-active 2-acetyl-1-pyrroline in aromatic rice with β-cyclodextrin derivatives

T. Rungrotmongkol, S. Hannongbua, Thanapon Charoenwongpaiboon, 2021 .

Assisting Multitargeted Ligand Affinity Prediction of Receptor Tyrosine Kinases Associated Nonsmall Cell Lung Cancer Treatment with Multitasking Principal Neighborhood Aggregation

Sarana Nutanong, T. Rungrotmongkol, Patcharapol Wachiraphan, 2022, Molecules.

Targeting the Autophagy Specific Lipid Kinase VPS34 for Cancer Treatment: An Integrative Repurposing Strategy

T. Rungrotmongkol, Ramanathan Karuppasamy, Kanika Verma, 2021, The Protein Journal.

Nitric oxide promotes cancer cell dedifferentiation by disrupting an Oct4:caveolin-1 complex: A new regulatory mechanism for cancer stem cell formation

Y. Rojanasakul, T. Rungrotmongkol, S. Luanpitpong, 2018, The Journal of Biological Chemistry.

HLA-B*13 :01 Is a Predictive Marker of Dapsone-Induced Severe Cutaneous Adverse Reactions in Thai Patients

M. Pirmohamed, T. Rungrotmongkol, D. Naisbitt, 2021, Frontiers in Immunology.

Bibenzyl analogue DS-1 inhibits MDM2-mediated p53 degradation and sensitizes apoptosis in lung cancer cells.

T. Rungrotmongkol, B. Sritularak, P. Chanvorachote, 2021, Phytomedicine : international journal of phytotherapy and phytopharmacology.

Computational screening of fatty acid synthase inhibitors against thioesterase domain

T. Rungrotmongkol, N. Kungwan, S. Chamni, 2017, Journal of biomolecular structure & dynamics.

In Silico Screening of Available Drugs Targeting Non-Small Cell Lung Cancer Targets: A Drug Repurposing Approach

T. Rungrotmongkol, Ramanathan Karuppasamy, Utid Suriya, 2021, Pharmaceutics.

Butoxy Mansonone G Inhibits STAT3 and Akt Signaling Pathways in Non-Small Cell Lung Cancers: Combined Experimental and Theoretical Investigations

T. Rungrotmongkol, W. Chavasiri, Panupong Mahalapbutr, 2019, Cancers.

Quinoxalinones as A Novel Inhibitor Scaffold for EGFR (L858R/T790M/C797S) Tyrosine Kinase: Molecular Docking, Biological Evaluations, and Computational Insights

T. Rungrotmongkol, K. Choowongkomon, Panupong Mahalapbutr, 2022, Molecules.

Role of R292K mutation in influenza H7N9 neuraminidase toward oseltamivir susceptibility: MD and MM/PB(GB)SA study

Thanyada Rungrotmongkol, Supot Hannongbua, Jiraphorn Phanich, 2016, Journal of Computer-Aided Molecular Design.

Glycan binding and specificity of viral influenza neuraminidases by classical molecular dynamics and replica exchange molecular dynamics simulations

T. Rungrotmongkol, S. Hannongbua, N. Kungwan, 2018, Journal of biomolecular structure & dynamics.

In Silico Elucidation of Potent Inhibitors and Rational Drug Design against SARS-CoV-2 Papain-like Protease

T. Rungrotmongkol, S. Hannongbua, Kamonpan Sanachai, 2021, The journal of physical chemistry. B.

Computational study on peptidomimetic inhibitors against SARS-CoV-2 main protease

T. Rungrotmongkol, V. Lee, S. Hannongbua, 2020, Journal of Molecular Liquids.

Source of oseltamivir resistance due to single E119D and double E119D/H274Y mutations in pdm09H1N1 influenza neuraminidase

Thanyada Rungrotmongkol, Kaito Takahashi, Chonnikan Hanpaibool, 2019, Journal of Computer-Aided Molecular Design.

Molecular Dynamics Study on Laninamivir Inhibiting Neuraminidases of H 5 N 1 and pH 1 N 1 Influenza a Viruses

T. Rungrotmongkol, S. Hannongbua, A. Meeprasert, 2013 .

Molecular Dynamics Study on Laninamivir Inhibiting Neuraminidases of H5N1 and pH1N1 Influenza a Viruses

T. Rungrotmongkol, S. Hannongbua, A. Meeprasert, 2012 .

Computational Screening of Newly Designed Compounds against Coxsackievirus A16 and Enterovirus A71

T. Rungrotmongkol, P. Maitarad, W. Chavasiri, 2022, Molecules.

Structure–Activity Relationships and Molecular Docking Analysis of Mcl-1 Targeting Renieramycin T Analogues in Patient-derived Lung Cancer Cells

T. Rungrotmongkol, P. Chanvorachote, B. Nutho, 2020, Cancers.

All-Atom Molecular Dynamics Simulations on a Single Chain of PET and PEV Polymers

T. Rungrotmongkol, T. Remsungnen, A. Vangnai, 2022, Polymers.

3′,4′,5′-Trimethoxy- and 3,4-Dimethoxychalcones Targeting A549 Cells: Synthesis, Cytotoxic Activity, and Molecular Docking

T. Rungrotmongkol, W. Chavasiri, Panupong Mahalapbutr, 2022, Journal of Molecular Structure.

Atomistic mechanisms underlying the activation of the G protein-coupled sweet receptor heterodimer by sugar alcohol recognition

T. Rungrotmongkol, S. Hannongbua, N. Kungwan, 2019, Scientific Reports.

Biological Evaluation and Molecular Dynamics Simulation of Chalcone Derivatives as Epidermal Growth Factor-Tyrosine Kinase Inhibitors

T. Rungrotmongkol, P. Wolschann, K. Choowongkomon, 2019, Molecules.

In Silico Screening of DNA Gyrase B Potent Flavonoids for the Treatment of Clostridium difficile Infection from PhytoHub Database

T. Rungrotmongkol, Liyi Shi, Kanika Verma, 2021, Brazilian Archives of Biology and Technology.

Molecular Dynamics Simulation Reveals the Selective Binding of Human Leukocyte Antigen Alleles Associated with Behçet's Disease

Nopporn Kaiyawet, Thanyada Rungrotmongkol, Supot Hannongbua, 2015, PloS one.

LigEGFR: Spatial graph embedding and molecular descriptors assisted bioactivity prediction of ligand molecules for epidermal growth factor receptor on a cell line-based dataset

Sarana Nutanong, T. Rungrotmongkol, Naravut Suvannang, 2020, bioRxiv.

Interactions of HLA-DR and Topoisomerase I Epitope Modulated Genetic Risk for Systemic Sclerosis

H. Noguchi, T. Rungrotmongkol, P. Wolschann, 2019, Scientific Reports.

Lymphocyte proliferation induced by high-affinity peptides for HLA-B*51:01 in Behçet’s uveitis

H. Noguchi, T. Rungrotmongkol, M. Aihara, 2019, PloS one.

Halogenated Baicalein as a Promising Antiviral Agent toward SARS-CoV-2 Main Protease

T. Rungrotmongkol, Y. Shigeta, S. Hannongbua, 2022, J. Chem. Inf. Model..

How amantadine and rimantadine inhibit proton transport in the M2 protein channel.

Thanyada Rungrotmongkol, Supot Hannongbua, Maturos Malaisree, 2008, Journal of molecular graphics & modelling.

Effects of rhodomyrtone on Gram-positive bacterial tubulin homologue FtsZ

L. Hamoen, T. Rungrotmongkol, Michaela Wenzel, 2017, PeerJ.

Effect of Halogen Substitutions on dUMP to Stability of Thymidylate Synthase/dUMP/mTHF Ternary Complex Using Molecular Dynamics Simulation

Nopporn Kaiyawet, Thanyada Rungrotmongkol, Supot Hannongbua, 2013, J. Chem. Inf. Model..

Rational Design of a Low-Data Regime of Pyrrole Antioxidants for Radical Scavenging Activities Using Quantum Chemical Descriptors and QSAR with the GA-MLR and ANN Concepts

T. Rungrotmongkol, Liyi Shi, Wanting Xie, 2023, Molecules.

Biogas improving by adsorption of CO2 on modified waste tea activated carbon

Thanyada Rungrotmongkol, Supaporn Rattanaphan, Panita Kongsune, 2019 .

Spectrum of cutaneous adverse reactions to aromatic antiepileptic drugs and human leukocyte antigen genotypes in Thai patients and meta-analysis

W. Aekplakorn, T. Rungrotmongkol, C. Sukasem, 2021, The Pharmacogenomics Journal.

Inclusion complexation of emodin with various β-cyclodextrin derivatives: Preparation, characterization, molecular docking, and anticancer activity

T. Rungrotmongkol, P. Wolschann, P. Maitarad, 2022, Journal of Molecular Liquids.

Proteomics and Molecular Docking Analyses Reveal the Bio-Chemical and Molecular Mechanism Underlying the Hypolipidemic Activity of Nano-Liposomal Bioactive Peptides in 3T3-L1 Adipocytes

T. Rungrotmongkol, Y. Yingchutrakul, K. Choowongkomon, 2023, Foods.

In silico structural prediction of human steroid 5α-reductase type II

T. Rungrotmongkol, Wiranpat Karnsomwan, W. De-Eknamkul, 2016, Medicinal Chemistry Research.

In vitro and in silico studies of 7′′,8′′-buddlenol D anti-inflammatory lignans from Carallia brachiata as p38 MAP kinase inhibitors

T. Rungrotmongkol, Hsun-Shuo Chang, C. Chansriniyom, 2023, Scientific Reports.

Evolution of Human Receptor Binding Affinity of H1N1 Hemagglutinins from 1918 to 2009 Pandemic Influenza A Virus

Nopporn Kaiyawet, Thanyada Rungrotmongkol, Supot Hannongbua, 2010, J. Chem. Inf. Model..

Quantum Mechanics/Molecular Mechanics (QM/MM) Calculations Support a Concerted Reaction Mechanism for the Zika Virus NS2B/NS3 Serine Protease with Its Substrate.

A. Mulholland, T. Rungrotmongkol, B. Nutho, 2019, The journal of physical chemistry. B.

Structure-based virtual screening for potent inhibitors of GH-20 β-N-acetylglucosaminidase: Classical and machine learning scoring functions, and molecular dynamics simulations

T. Rungrotmongkol, W. Suginta, Bundit Boonyarit, 2023, Comput. Biol. Chem..

Binding hot spot and activation mechanism of maltitol and lactitol towards the human sweet taste receptor.

T. Rungrotmongkol, V. Lee, Panupong Mahalapbutr, 2020, Journal of agricultural and food chemistry.

The 8-bromobaicalein inhibited the replication of dengue, and Zika viruses and targeted the dengue polymerase

J. Chu, T. Rungrotmongkol, Y. Shigeta, 2023, Scientific Reports.

Discovery of Novel EGFR Inhibitor Targeting Wild-Type and Mutant Forms of EGFR: In Silico and In Vitro Study

T. Rungrotmongkol, K. Choowongkomon, A. Geronikaki, 2023, Molecules.

Mechanistic insights into hydrogen production from formic acid catalyzed by Pd@N-doped graphene: The role of the nitrogen dopant

Sarana Nutanong, T. Rungrotmongkol, S. Jungsuttiwong, 2023, International Journal of Hydrogen Energy.

Source of high pathogenicity of an avian influenza virus H5N1: why H5 is better cleaved by furin.

T. Rungrotmongkol, S. Hannongbua, M. Malaisree, 2008, Biophysical journal.

Discovery of novel JAK2 and EGFR inhibitors from a series of thiazole-based chalcone derivatives.

T. Rungrotmongkol, K. Choowongkomon, A. Geronikaki, 2021, RSC medicinal chemistry.

Structure and electronic properties of deformed single-walled carbon nanotubes: quantum calculations

T. Rungrotmongkol, S. Hannongbua, N. Kungwan, 2018, Structural Chemistry.

Molecular Dynamic Behavior and Binding Affinity of Flavonoid Analogues to the Cyclin Dependent Kinase 6/cyclin D Complex

Thanyada Rungrotmongkol, Supot Hannongbua, Wasinee Khuntawee, 2012, J. Chem. Inf. Model..

Understanding of known drug‐target interactions in the catalytic pocket of neuraminidase subtype N1

Thanyada Rungrotmongkol, Supot Hannongbua, Maturos Malaisree, 2008, Proteins.

Quantitative Structure–Electrochemistry Relationship (QSER) Studies on Metal–Amino–Porphyrins for the Rational Design of CO2 Reduction Catalysts

T. Rungrotmongkol, Liyi Shi, Wanting Xie, 2023, Molecules.

Why Are Lopinavir and Ritonavir Effective against the Newly Emerged Coronavirus 2019? Atomistic Insights into the Inhibitory Mechanisms

Thanyada Rungrotmongkol, Supot Hannongbua, Yasuteru Shigeta, 2020, Biochemistry.

Understanding the effect of transition metals and vacancy boron nitride catalysts on activity and selectivity for CO2 reduction reaction to valuable products: A DFT-D3 study

T. Rungrotmongkol, S. Namuangruk, Kaito Takahashi, 2022, Fuel.

Source of Oseltamivir Resistance Due to R152K Mutation of Influenza B Virus Neuraminidase: Molecular Modeling

T. Rungrotmongkol, S. Hannongbua, J. Tengrang, 2012 .

Proton transport through the influenza A M2 channel: three-dimensional reference interaction site model study.

Thanyada Rungrotmongkol, Supot Hannongbua, Norio Yoshida, 2010, Journal of the American Chemical Society.

Molecular insights into complex formation between scandenin and various types of β-cyclodextrin

T. Rungrotmongkol, Nadtanet Nunthaboot, B. Nutho, 2021, Journal of Molecular Liquids.

Titania Nanosheet Generates Peroxynitrite-Dependent S-Nitrosylation and Enhances p53 Function in Lung Cancer Cells

T. Rungrotmongkol, T. Maluangnont, Rapeepun Soonnarong, 2021, Pharmaceutics.

Titania Nanosheets Generates Peroxynitrite for S-Nitrosylation and Enhanced p53 Function in Lung Cancer Cells

T. Rungrotmongkol, T. Maluangnont, Rapeepun Soonnarong, 2021 .

Theoretical analysis of orientations and tautomerization of genistein in β-cyclodextrin

S. Irle, T. Rungrotmongkol, P. Wolschann, 2018, Journal of Molecular Liquids.

In Vitro and In Silico Study on the Molecular Encapsulation of α-Tocopherol in a Large-Ring Cyclodextrin

T. Rungrotmongkol, P. Wolschann, S. Hannongbua, 2023, International journal of molecular sciences.

Pyrazolones Potentiate Colistin Activity against MCR-1-Producing Resistant Bacteria: Computational and Microbiological Study

A. Mulholland, T. Rungrotmongkol, P. Wolschann, 2023, ACS omega.

Resistance to the "last resort" antibiotic colistin: a single-zinc mechanism for phosphointermediate formation in MCR enzymes.

Eric J. M. Lang, A. Mulholland, T. Rungrotmongkol, 2020, Chemical communications.

Cardol triene inhibits dengue infectivity by targeting kl loops and preventing envelope fusion

T. Rungrotmongkol, W. Chavasiri, Siwaporn Boonyasuppayakorn, 2018, Scientific Reports.

Lichen-Derived Diffractaic Acid Inhibited Dengue Virus Replication in a Cell-Based System

J. Chu, T. Rungrotmongkol, Y. Shigeta, 2023, Molecules.

A novel flavanone derivative inhibits dengue virus fusion and infectivity

K. Ruxrungtham, T. Rungrotmongkol, P. Phuwapraisirisan, 2018, Antiviral research.

Theoretical investigation of 2-(iminomethyl)phenol in the gas phase as a prototype of ultrafast excited-state intramolecular proton transfer

T. Rungrotmongkol, P. Wolschann, N. Kungwan, 2016 .

How do carbon nanotubes serve as carriers for gemcitabine transport in a drug delivery system?

Thanyada Rungrotmongkol, Supot Hannongbua, Kitiyaporn Wittayanarakul, 2011, Journal of molecular graphics & modelling.

In silico and in vitro anti-AChE activity investigations of constituents from Mytragyna speciosa for Alzheimer’s disease treatment

T. Rungrotmongkol, Panita Kongsune, A. Hiranrat, 2021, Journal of Computer-Aided Molecular Design.

In Silico and In Vitro Study of Janus Kinases Inhibitors from Naphthoquinones

T. Rungrotmongkol, S. S. Azam, K. Choowongkomon, 2023, Molecules.

Combined QM/MM mechanistic study of the acylation process in furin complexed with the H5N1 avian influenza virus hemagglutinin's cleavage site

T. Rungrotmongkol, S. Hannongbua, Nadtanet Nunthaboot, 2009, Proteins.

Sulfonylated Indeno[1,2-c]quinoline Derivatives as Potent EGFR Tyrosine Kinase Inhibitors

T. Rungrotmongkol, Y. Shigeta, K. Choowongkomon, 2023, ACS omega.

Methane in zeolitic imidazolate framework ZIF-90: Adsorption and diffusion by molecular dynamics and Gibbs ensemble Monte Carlo

T. Rungrotmongkol, T. Remsungnen, C. Chmelik, 2016 .

Why Amantadine Loses Its Function in Influenza M2 Mutants: MD Simulations

Thanyada Rungrotmongkol, Supot Hannongbua, Maturos Malaisree, 2009, J. Chem. Inf. Model..

The Screening of Homo‐ and Hetero‐Dual Atoms Anchored Graphdiyne for Boosting Electrochemical CO2 Reduction

T. Rungrotmongkol, S. Namuangruk, Kaito Takahashi, 2023, Advanced Materials Interfaces.

Dynamic Behavior of Avian Influenza A Virus Neuraminidase Subtype H5N1 in Complex with Oseltamivir, Zanamivir, Peramivir, and Their Phosphonate Analogues

Thanyada Rungrotmongkol, Urban Bren, Thanyarat Udommaneethanakit, 2009, J. Chem. Inf. Model..

Rosmarinic Acid as a Potent Influenza Neuraminidase Inhibitor: In Vitro and In Silico Study

T. Rungrotmongkol, S. Chamni, Panupong Mahalapbutr, 2020 .

Molecular dynamics simulations of sulfone derivatives in complex with DNA topoisomerase IIα ATPase domain

T. Rungrotmongkol, Kanika Verma, Kaito Takahashi, 2020, Journal of biomolecular structure & dynamics.

Caffeic acid N-[3,5-bis(trifluoromethyl)phenyl] amide as a non-steroidal inhibitor for steroid 5α-reductase type 1 using a human keratinocyte cell-based assay and molecular dynamics

T. Rungrotmongkol, W. De-Eknamkul, S. Chamni, 2022, Scientific Reports.

Structural insight into the recognition of S-adenosyl-L-homocysteine and sinefungin in SARS-CoV-2 Nsp16/Nsp10 RNA cap 2′-O-Methyltransferase

T. Rungrotmongkol, Panupong Mahalapbutr, Napat Kongtaworn, 2020, Computational and Structural Biotechnology Journal.

How does each substituent functional group of oseltamivir lose its activity against virulent H5N1 influenza mutants?

Thanyada Rungrotmongkol, Supot Hannongbua, Nadtanet Nunthaboot, 2009, Biophysical chemistry.

Source of oseltamivir resistance in avian influenza H5N1 virus with the H274Y mutation

Thanyada Rungrotmongkol, Supot Hannongbua, Nadtanet Nunthaboot, 2009, Amino Acids.

Substrate binding mechanism of glycerophosphodiesterase towards organophosphate pesticides

T. Rungrotmongkol, A. Vangnai, Kaito Takahashi, 2021 .

Insights into Binding Affinity of Flavonoid Compounds from Thai Herbs against 2009 H1N1 Hemagglutinin

T. Rungrotmongkol, Panita Kongsune, Wansiri Innok, 2022, Trends in Sciences.

Molecular insight into the specific binding of ADP-ribose to the nsP3 macro domains of chikungunya and Venezuelan equine encephalitis viruses: molecular dynamics simulations and free energy calculations.

Nopporn Kaiyawet, Thanyada Rungrotmongkol, Supot Hannongbua, 2010, Journal of molecular graphics & modelling.

Binding recognition of substrates in NS2B/NS3 serine protease of Zika virus revealed by molecular dynamics simulations.

T. Rungrotmongkol, B. Nutho, 2019, Journal of molecular graphics & modelling.

In silico screening of chalcones and flavonoids as potential inhibitors against yellow head virus 3C-like protease

T. Rungrotmongkol, Y. Shigeta, P. Ounjai, 2023, PeerJ.

Enhancement by pyrazolones of colistin efficacy against mcr-1-expressing E. coli: an in silico and in vitro investigation

A. Mulholland, T. Rungrotmongkol, P. Ounjai, 2023, Journal of Computer-Aided Molecular Design.

Prediction of substrate binding on mobile colistin resistance using in silico approach

T. Rungrotmongkol, P. Maitarad, Chonnikan Hanpaibool, 2023, ScienceAsia.

Elucidation of bezlotoxumab binding specificity to toxin B in Clostridioides difficile

T. Rungrotmongkol, Kamonpan Sanachai, Chonnikan Hanpaibool, 2023, Journal of biomolecular structure & dynamics.

Source of oseltamivir resistance due to single E276D, R292K, and double E276D/R292K mutations in H10N4 influenza neuraminidase

T. Rungrotmongkol, Panupong Mahalapbutr, Chonnikan Hanpaibool, 2021 .

Atomistic mechanisms underlying the activation of the G protein-coupled sweet receptor heterodimer by sugar alcohol recognition

T. Rungrotmongkol, S. Hannongbua, N. Kungwan, 2019, Scientific Reports.

Discovery of Novel Naphthoquinone–Chalcone Hybrids as Potent FGFR1 Tyrosine Kinase Inhibitors: Synthesis, Biological Evaluation, and Molecular Modeling

T. Rungrotmongkol, V. Prachayasittikul, V. Prachayasittikul, 2023, ACS Omega.

Identification of Promising Sulfonamide Chalcones as Inhibitors of SARS-CoV-2 3CLpro through Structure-Based Virtual Screening and Experimental Approaches

T. Rungrotmongkol, Y. Shigeta, P. Wolschann, 2023, J. Chem. Inf. Model..

Discovery of amphotericin B, an antifungal drug as tyrosinase inhibitor with potent anti-melanogenic activity.

T. Rungrotmongkol, Atit Silsirivanit, Panupong Mahalapbutr, 2023, International Journal of Biological Macromolecules.

Computational model for lipid binding regions in phospholipase (Ves a 1) from Vespa venom

T. Rungrotmongkol, S. Hannongbua, S. Daduang, 2023, Scientific reports.

Designing Potent α-Glucosidase Inhibitors: A Synthesis and QSAR Modeling Approach for Biscoumarin Derivatives

T. Rungrotmongkol, Y. Shigeta, Wanting Xie, 2023, ACS omega.

Drugs against avian influenza a virus: design of novel sulfonate inhibitors of neuraminidase N1.

P. Seneci, T. Rungrotmongkol, S. Miertus, 2014, Current pharmaceutical design.

Mangiferin is a new potential antimalarial and anticancer drug for targeting serine hydroxymethyltransferase.

T. Rungrotmongkol, S. Maenpuen, C. Pinthong, 2023, Archives of biochemistry and biophysics.

Molecular binding of different classes of organophosphates to methyl parathion hydrolase from Ochrobactrum species

T. Rungrotmongkol, A. Vangnai, B. Nutho, 2023, Proteins.

Substrate binding mechanism of glycerophosphodiesterase towards pesticides and improvement of stability by mutational analysis

T. Rungrotmongkol, B. Nutho, Sarinya Hadsadee, 2023 .

Schomburginones A‒J, geranylated benzophenones from the leaves of Garcinia schomburgkiana and their cytotoxic and anti-inflammatory activities.

T. Rungrotmongkol, Y. Yingchutrakul, S. Tip-Pyang, 2023, Phytochemistry.

Structure—yeast α-glucosidase inhibitory activity relationship of 9-O-berberrubine carboxylates

T. Rungrotmongkol, W. Chavasiri, Siwaporn Boonyasuppayakorn, 2023, Scientific Reports.

In Silico and In Vitro Potential of FDA-Approved Drugs for Antimalarial Drug Repurposing against Plasmodium Serine Hydroxymethyltransferases

T. Rungrotmongkol, S. Maenpuen, R. Tinikul, 2023, ACS omega.

Sulfur metabolism in durian pulps: Factors contributing to the production of volatile sulfur compounds during fruit ripening

Tetsuya Mori, T. Rungrotmongkol, R. Hoefgen, 2023, Postharvest Biology and Technology.

Why Amantadine Loses Its Function in Influenza M2 Mutants: MD Simulations

T. Rungrotmongkol, S. Hannongbua, M. Malaisree, 2009, J. Chem. Inf. Model..

Stimulating T cell responses against patient-derived breast cancer cells with neoantigen peptide-loaded peripheral blood mononuclear cells

T. Rungrotmongkol, P. Yenchitsomanus, Kamonpan Sanachai, 2024, Cancer immunology, immunotherapy : CII.

FMO-guided design of darunavir analogs as HIV-1 protease inhibitors

T. Rungrotmongkol, V. Lee, S. Hannongbua, 2024, Scientific reports.

A novel chromone-based as a potential inhibitor of ULK1 that modulates autophagy and induces apoptosis in colon cancer.

T. Rungrotmongkol, A. Koeberle, S. Chia, 2024, Future medicinal chemistry.

Probable polybasic residues inserted into the cleavage site of the highly pathogenic avian influenza A/H5N1 hemagglutinin: Speculation of the next outbreak in humans

T. Rungrotmongkol, S. Hannongbua, Nopporn Kaiyawet, 2013 .

MECHANISTIC STUDY OF HIV-1 REVERSE TRANSCRIPTASE AT THE ACTIVE SITE BASED ON QM/MM METHOD

A. Mulholland, T. Rungrotmongkol, S. Hannongbua, 2004 .

GraphEGFR: Multi-task and transfer learning based on molecular graph attention mechanism and fingerprints improving inhibitor bioactivity prediction for EGFR family proteins on data scarcity.

Sarana Nutanong, T. Rungrotmongkol, Chanatkran Prommin, 2024, Journal of computational chemistry.

Unlocking E‐arylidene Steroid Derivatives as Promising α‐Glucosidase Inhibitors

T. Rungrotmongkol, K. Pattanapanyasat, W. Chavasiri, 2024, ChemistrySelect.

Machine learning‐guided design of potent darunavir analogs targeting HIV‐1 proteases: A computational approach for antiretroviral drug discovery

Sarana Nutanong, T. Rungrotmongkol, S. Hannongbua, 2024, J. Comput. Chem..

Synthesis and biological evaluation of 2'-hydroxychalcone derivatives as AMPK activators.

T. Rungrotmongkol, W. Chavasiri, Suchada Kaewin, 2023, Bioorganic chemistry.

A combination of structure-based virtual screening and experimental strategies to identify the potency of caffeic acid ester derivatives as SARS-CoV-2 3CLpro inhibitor from an in-house database

T. Rungrotmongkol, S. Chamni, Kamonpan Sanachai, 2023, Biophysical Chemistry.

Characterization and In Vitro Evaluation of Melanin Nanoparticles as An Oral Drug Delivery System: Studies Using Caco-2 Cell Model and Molecular Dynamics Simulations

Wongsakorn Suchaoin, T. Rungrotmongkol, W. Sajomsang, 2024, Journal of Drug Delivery Science and Technology.

Enhancing bezlotoxumab binding to C. difficile toxin B2: insights from computational simulations and mutational analyses for antibody design.

T. Rungrotmongkol, R. P. Poo-arporn, Kamonpan Sanachai, 2024, Journal of biomolecular structure & dynamics.

Improvement of the solubility and anticancer activity of 6,8-dibromochrysin by encapsulation into β-cyclodextrin and its derivatives

T. Rungrotmongkol, S. Hannongbua, W. Chavasiri, 2023, Journal of the Taiwan Institute of Chemical Engineers.

Evaluating solubility, stability, and inclusion complexation of oxyresveratrol with various β-cyclodextrin derivatives using advanced computational techniques and experimental validation

R. Harada, T. Rungrotmongkol, K. Choowongkomon, 2024, Comput. Biol. Chem..