S. Sakkiah

发表

Identification of Inhibitor Binding Site in Human Sirtuin 2 Using Molecular Docking and Dynamics Simulations

S. Sakkiah, M. Arooj, Manian Rajesh Kumar, 2013, PloS one.

An Innovative Strategy for Dual Inhibitor Design and Its Application in Dual Inhibition of Human Thymidylate Synthase and Dihydrofolate Reductase Enzymes

S. Sakkiah, M. Arooj, Keun Woo Lee, 2013, PloS one.

Ligand and structure based pharmacophore modeling to facilitate novel histone deacetylase 8 inhibitor design.

S. Sakkiah, Keun Woo Lee, S. Thangapandian, 2010, European journal of medicinal chemistry.

Molecular dynamics simulations and applications in computational toxicology and nanotoxicology.

W. Tong, H. Hong, S. Sakkiah, 2017, Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association.

Identification of potent virtual leads to design novel indoleamine 2,3-dioxygenase inhibitors: pharmacophore modeling and molecular docking studies.

S. Sakkiah, Keun Woo Lee, S. Thangapandian, 2010, European journal of medicinal chemistry.

Discovery of potential pancreatic cholesterol esterase inhibitors using pharmacophore modelling, virtual screening, and optimization studies

S. Sakkiah, Keun Woo Lee, S. Thangapandian, 2011, Journal of enzyme inhibition and medicinal chemistry.

A Combination of Receptor-Based Pharmacophore Modeling & QM Techniques for Identification of Human Chymase Inhibitors

Sugunadevi Sakkiah, Mahreen Arooj, S. Sakkiah, 2013, PloS one.

Ligand-based pharmacophore modeling and Bayesian approaches to identify c-Src inhibitors

S. Sakkiah, Keun Woo Lee, Swan Hwang, 2014, Journal of enzyme inhibition and medicinal chemistry.

Endocrine Disrupting Chemicals Mediated through Binding Androgen Receptor Are Associated with Diabetes Mellitus

W. Tong, H. Hong, S. Sakkiah, 2017, International journal of environmental research and public health.

Nanomaterial Databases: Data Sources for Promoting Design and Risk Assessment of Nanomaterials

H. Hong, T. Patterson, S. Sakkiah, 2021, Nanomaterials.

Experimental Data Extraction and in Silico Prediction of the Estrogenic Activity of Renewable Replacements for Bisphenol A

Weida Tong, Huixiao Hong, Joseph F. Stanzione, 2016, International journal of environmental research and public health.

Structures of androgen receptor bound with ligands: advancing understanding of biological functions and drug discovery

W. Tong, H. Hong, S. Sakkiah, 2016, Expert opinion on therapeutic targets.

Pharmacophore Modeling and Molecular Dynamics Simulation to Find the Potent Leads for Aurora Kinase B

S. Sakkiah, Keun Woo Lee, Yongseong Kim, 2012 .

Finding off‐targets, biological pathways, and target diseases for chymase inhibitors via structure‐based systems biology approach

S. Sakkiah, M. Arooj, Keun Woo Lee, 2015, Proteins.

Binding Mode Investigation of Polyphenols from Scrophularia Targeting Human Aldose Reductase Using Molecular Docking and Molecular Dynamics Simulations

Byoung Ryong Jeong, S. Sakkiah, Y. Park, 2015 .

Computational prediction models for assessing endocrine disrupting potential of chemicals

W. Tong, H. Hong, S. Sakkiah, 2018, Journal of environmental science and health. Part C, Environmental carcinogenesis & ecotoxicology reviews.

Dynamic and Multi-Pharmacophore Modeling for Designing Polo-Box Domain Inhibitors

S. Sakkiah, Keun Woo Lee, S. Senese, 2014, PloS one.

Molecular modelling study on human histamine H1 receptor and its applications in virtual lead identification for designing novel inverse agonists

S. Sakkiah, Keun Woo Lee, S. Thangapandian, 2011 .

Pharmacophore Modeling, Virtual Screening and Molecular Docking Studies for Identification of New Inverse Agonists of Human Histamine H1 Receptor

S. Sakkiah, Keun Woo Lee, S. Thangapandian, 2010 .

Persistent Organic Pollutants in Food: Contamination Sources, Health Effects and Detection Methods

W. Tong, W. Ge, H. Hong, 2019, International journal of environmental research and public health.

W. Xiao, Leming Shi, W. Tong, 2019 .

Exploration of Virtual Candidates for Human HMG-CoA Reductase Inhibitors Using Pharmacophore Modeling and Molecular Dynamics Simulations

S. Sakkiah, Keun Woo Lee, S. John, 2013, PloS one.

Ethanol Induced Disordering of Pancreatic Acinar Cell Endoplasmic Reticulum: An ER Stress/Defective Unfolded Protein Response Model

S. Sakkiah, Wei Yang, M. Freeman, 2018, Cellular and molecular gastroenterology and hepatology.

Discovery of Potential Integrin VLA‐4 Antagonists Using Pharmacophore Modeling, Virtual Screening and Molecular Docking Studies

S. Sakkiah, Keun Woo Lee, S. Thangapandian, 2011, Chemical biology & drug design.

Exploring a potential allosteric inhibition mechanism in the motor domain of human Eg-5

S. Sakkiah, S. Nagarajan, 2018, Journal of biomolecular structure & dynamics.

Pharmacophore-based virtual screening and Bayesian model for the identification of potential human leukotriene A4 hydrolase inhibitors.

S. Sakkiah, Keun Woo Lee, S. Thangapandian, 2011, European journal of medicinal chemistry.

Macromolecular Docking Simulation to Identify Binding Site of FGB1 for Antifungal Compounds

Byoung Ryong Jeong, S. Sakkiah, Keun Woo Lee, 2011 .

Pharmacophore design, virtual screening, molecular docking and optimization approaches to discover potent thrombin inhibitors.

S. Sakkiah, Keun Woo Lee, S. Kabilan, 2013, Combinatorial chemistry & high throughput screening.

Theoretical approaches to identify the potent scaffold for human sirtuin1 activator: Bayesian modeling and density functional theory

S. Sakkiah, M. Arooj, Keun Woo Lee, 2014, Medicinal Chemistry Research.

Pharmacophore modeling and molecular dynamics simulation to identify the critical chemical features against human sirtuin 2 inhibitors

S. Sakkiah, Keun Woo Lee, Ayoung Baek, 2012 .

Machine Learning Models for Predicting Liver Toxicity.

W. Tong, H. Hong, T. Patterson, 2022, Methods in molecular biology.

Combined ligand based pharmacophore modeling, virtual screening methods to identify critical chemical features of novel potential inhibitors for phosphodiesterase-5

S. Sakkiah, Keun Woo Lee, M. Chandrasekaran, 2011 .

Pharmacophore modeling, molecular docking, and molecular dynamics simulation approaches for identifying new lead compounds for inhibiting aldose reductase 2

S. Sakkiah, Keun Woo Lee, S. Thangapandian, 2012, Journal of Molecular Modeling.

Potent bace-1 inhibitor design using pharmacophore modeling, in silico screening and molecular docking studies

Keun Woo Lee, Sugunadevi Sakkiah, Shalini John, 2011, BMC Bioinformatics.

3D QSAR pharmacophore based virtual screening and molecular docking for identification of potential HSP90 inhibitors.

Sugunadevi Sakkiah, Shalini John, Sundarapandian Thangapandian, 2010, European journal of medicinal chemistry.

Identification of Important Chemical Features of 11β-Hydroxysteroid Dehydrogenase Type1 Inhibitors: Application of Ligand Based Virtual Screening and Density Functional Theory

S. Sakkiah, Keun Woo Lee, Young-sik Sohn, 2012, International journal of molecular sciences.

Homology modeling, molecular dynamics, e-pharmacophore mapping and docking study of Chikungunya virus nsP2 protease

Shanthi Nagarajan, Jeyaraman Jeyakanthan, Kh. Dhanachandra Singh, 2011, Journal of Molecular Modeling.

A Rat α-Fetoprotein Binding Activity Prediction Model to Facilitate Assessment of the Endocrine Disruption Potential of Environmental Chemicals

Weida Tong, Huixiao Hong, Hui Wen Ng, 2016, International journal of environmental research and public health.

Ligand Based Pharmacophore Identification and Molecular Docking Studies for Grb2 Inhibitors

S. Sakkiah, Keun Woo Lee, S. Thangapandian, 2012 .

Pharmacophore Mapping and Virtual Screening for SIRT1 Activators

S. Sakkiah, Keun Woo Lee, J. Suh, 2009 .

sNebula, a network-based algorithm to predict binding between human leukocyte antigens and peptides

Hao Ye, Huixiao Hong, Heng Luo, 2016, Scientific Reports.

Molecular Docking and Dynamics Simulation, Receptor‐based Hypothesis: Application to Identify Novel Sirtuin 2 Inhibitors

Minky Son, Chanin Park, Sugunadevi Sakkiah, 2012, Chemical biology & drug design.

BPA Replacement Compounds: Current Status and Perspectives

H. Hong, S. Sakkiah, Zuowei Ji, 2021 .

Competitive docking model for prediction of the human nicotinic acetylcholine receptor α7 binding of tobacco constituents

Weida Tong, Huixiao Hong, Leihong Wu, 2018, Oncotarget.

Discovery of potent inhibitors for interleukin-2-inducible T-cell kinase: structure-based virtual screening and molecular dynamics simulation approaches

Sugunadevi Sakkiah, S. Sakkiah, Keun Woo Lee, 2013, Journal of Molecular Modeling.

Overview of the Structure and Function of Protein Kinases

S. Sakkiah, Keun Woo Lee, G. Cao, 2017 .

Identification of Epidemiological Traits by Analysis of SARS−CoV−2 Sequences

H. Hong, T. Patterson, S. Sakkiah, 2021, Viruses.

Discovery and evaluation of potential sonic hedgehog signaling pathway inhibitors using pharmacophore modeling and molecular dynamics simulations.

S. Sakkiah, Keun Woo Lee, S. Thangapandian, 2011, Journal of bioinformatics and computational biology.

FOXC1 Activates Smoothened-Independent Hedgehog Signaling in Basal-like Breast Cancer.

Hisashi Tanaka, B. Berman, A. Giuliano, 2015, Cell reports.

Molecular modeling study on orphan human protein CYP4A22 for identification of potential ligand binding site.

Sugunadevi Sakkiah, S. Sakkiah, Keun Woo Lee, 2010, Journal of molecular graphics & modelling.

Docking-enabled pharmacophore model for histone deacetylase 8 inhibitors and its application in anti-cancer drug discovery.

Sugunadevi Sakkiah, Shalini John, Sundarapandian Thangapandian, 2010, Journal of molecular graphics & modelling.

Chaoyang Zhang, Weida Tong, Huixiao Hong, 2019, BMC Bioinformatics.

Molecular modeling study for conformational changes of Sirtuin 2 due to substrate and inhibitor binding

S. Sakkiah, Keun Woo Lee, Yuno Lee, 2012, Journal of biomolecular structure & dynamics.

Pathway Analysis Revealed Potential Diverse Health Impacts of Flavonoids that Bind Estrogen Receptors

Weida Tong, Huixiao Hong, Roger Perkins, 2016, International journal of environmental research and public health.

W. Xiao, Leming Shi, W. Tong, 2019, BMC Bioinformatics.

Applications of Molecular Dynamics Simulations in Computational Toxicology

Weida Tong, Huixiao Hong, Sugunadevi Sakkiah, 2019, Challenges and Advances in Computational Chemistry and Physics.

Potential virtual lead identification in the discovery of renin inhibitors: application of ligand and structure-based pharmacophore modeling approaches.

Sugunadevi Sakkiah, Shalini John, Sundarapandian Thangapandian, 2011, European journal of medicinal chemistry.

CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity

Ruili Huang, Scott Boyer, Xin Hu, 2020, Environmental health perspectives.

Combined chemical feature-based assessment and Bayesian model studies to identify potential inhibitors for Factor Xa

Sugunadevi Sakkiah, S. Sakkiah, Keun Woo Lee, 2012, Medicinal Chemistry Research.

Structural Changes Due to Antagonist Binding in Ligand Binding Pocket of Androgen Receptor Elucidated Through Molecular Dynamics Simulations

Weida Tong, Huixiao Hong, Wenjing Guo, 2018, Front. Pharmacol..

Machine Learning Models for Predicting Cytotoxicity of Nanomaterials.

H. Hong, T. Patterson, S. Sakkiah, 2022, Chemical research in toxicology.

Consensus Modeling for Prediction of Estrogenic Activity of Ingredients Commonly Used in Sunscreen Products

Weida Tong, Huixiao Hong, Chandrabose Selvaraj, 2016, International journal of environmental research and public health.

Development of a Nicotinic Acetylcholine Receptor nAChR α7 Binding Activity Prediction Model

Huixiao Hong, Wenjing Guo, Sugunadevi Sakkiah, 2020, J. Chem. Inf. Model..

Pharmacophore based virtual screening, molecular docking studies to design potent heat shock protein 90 inhibitors.

Sugunadevi Sakkiah, Shalini John, Sundarapandian Thangapandian, 2011, European journal of medicinal chemistry.

Elucidation of Agonist and Antagonist Dynamic Binding Patterns in ER-α by Integration of Molecular Docking, Molecular Dynamics Simulations and Quantum Mechanical Calculations

W. Ge, H. Hong, T. Patterson, 2021, International journal of molecular sciences.

Insight the C-Site Pocket Conformational Changes Responsible for Sirtuin 2 Activity Using Molecular Dynamics Simulations

Sugunadevi Sakkiah, Guang Ping Cao, Mahreen Arooj, 2013, PloS one.

Molecular Modeling Study for Inhibition Mechanism of Human Chymase and Its Application in Inhibitor Design

S. Sakkiah, M. Arooj, Keun Woo Lee, 2013, PloS one.

Ligand‐Based Virtual Screening and Molecular Docking Studies to Identify the Critical Chemical Features of Potent Cathepsin D Inhibitors

S. Sakkiah, Keun Woo Lee, S. Thangapandian, 2012, Chemical biology & drug design.

Elucidating Interactions Between SARS-CoV-2 Trimeric Spike Protein and ACE2 Using Homology Modeling and Molecular Dynamics Simulations

H. Hong, T. Patterson, S. Sakkiah, 2021, Frontiers in Chemistry.

Pharmacophore-based virtual screening and density functional theory approach to identifying novel butyrylcholinesterase inhibitors

Sugunadevi Sakkiah, S. Sakkiah, Keun Woo Lee, 2012, Acta Pharmacologica Sinica.

Informing selection of drugs for COVID-19 treatment through adverse events analysis

W. Tong, H. Hong, T. Patterson, 2021, Scientific Reports.

Identification of critical chemical features for Aurora kinase-B inhibitors using Hip-Hop, virtual screening and molecular docking

S. Sakkiah, Keun Woo Lee, S. Thangapandian, 2011 .

Development of estrogen receptor beta binding prediction model using large sets of chemicals

Chaoyang Zhang, Weida Tong, Huixiao Hong, 2017, Oncotarget.

Correction to: Similarities and differences between variants called with human reference genome HG19 or HG38

Chaoyang Zhang, Weida Tong, Huixiao Hong, 2019, BMC Bioinformatics.

Molecular Docking and Pharmacophore Filtering in the Discovery of Dual-Inhibitors for Human Leukotriene A4 Hydrolase and Leukotriene C4 Synthase

Keun Woo Lee, Sugunadevi Sakkiah, Shalini John, 2011, J. Chem. Inf. Model..

Pharmacophore-based virtual screening and Bayesian model for the identification of potential human leukotriene A4 hydrolase inhibitors.

S. Sakkiah, Keun Woo Lee, S. Thangapandian, 2011, European journal of medicinal chemistry.

Molecular dynamics simulations and applications in computational toxicology and nanotoxicology.

W. Tong, H. Hong, S. Sakkiah, 2017, Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association.

The Aquila Digital Community The Aquila Digital Community

H. Hong, S. Sakkiah, Chaoyang Zhang, 2022 .