K. Gunasekaran

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In Silico Studies towards Enhancing the Anticancer Activity of Phytochemical Phloretin Against Cancer Drug Targets

Hemalatha Munusamy, Arokia Vijaya Anand Mariadoss, Anantha Krishnan Dhanabalan, 2018, Current Drug Therapy.

Screening of potential drug for Alzheimer’s disease: a computational study with GSK-3 β inhibition through virtual screening, docking, and molecular dynamics simulation

R. Kandimalla, K. Gunasekaran, Nandha Devi Elangovan, 2020, Journal of biomolecular structure & dynamics.

Crystal and Molecular Structure of Addition Products of Dimethyl Acetylene Dicarboxylate and N, N′-Thiocarbanilyl Hydrazine

D. Velmurugan, K. Rajalakshmi, K. Gunasekaran, 2001 .

Novel isothiacalothrixin B analogues exhibit cytotoxic activity on human colon cancer cells in vitro by inducing irreversible DNA damage

Saleem Iqbal, K. Gunasekaran, A. Mohanakrishnan, 2018, PloS one.

Phytochemical analyses and activity of herbal medicinal plants of North- East India for anti-diabetic, anti-cancer and anti-tuberculosis and their docking studies.

D. Velmurugan, A. Bhattacharjee, K. Gunasekaran, 2015, Current topics in medicinal chemistry.

Identification of novel NAD(P)H dehydrogenase [quinone] 1 antagonist using computational approaches

D. Velmurugan, C. Ramakrishnan, K. Gunasekaran, 2020, Journal of biomolecular structure & dynamics.

Self-Assembly of Hausmannite Mn3O4 Triangular Structures on Cocosin Protein Scaffolds for High Energy Density Symmetric Supercapacitor Application.

P. Yoo, Rui-ming Yang, K. Gunasekaran, 2022, Langmuir : the ACS journal of surfaces and colloids.

Crystal structure of 2,2′-diformyl 4,4′-dimethyl 6,6′-[piperazine-1,4-diyl bis-(methylene)]bis phenol

D. Velmurugan, K. Gunasekaran, K. K. Chacko, 1994 .

Design, crystal structure determination, molecular dynamic simulation and MMGBSA calculations of novel p38-alpha MAPK inhibitors for combating Alzheimer’s disease

Saleem Iqbal, K. Gunasekaran, N. K. Lokanath, 2021, Journal of biomolecular structure & dynamics.

Computational gene expression profiling in the exploration of biomarkers, non-coding functional RNAs and drug perturbagens for COVID-19

K. Gunasekaran, S. Aishwarya, A. A. Margret, 2020, Journal of biomolecular structure & dynamics.

Identification of novel Nicotinamide Phosphoribosyltransferase (NAMPT) inhibitors using computational approaches

D. Velmurugan, K. Gunasekaran, Manish Kesherwani, 2018, Journal of biomolecular structure & dynamics.

Insights in the structural understanding of amyloidogenicity and mutation-led conformational dynamics of amyloid beta (Aβ) through molecular dynamics simulations and principal component analysis

Saleem Iqbal, K. Gunasekaran, A. Niraikulam, 2021, Journal of biomolecular structure & dynamics.

The structure of complement C3b provides insights into complement activation and regulation

S. Narayana, J. Volanakis, G. Kotwal, 2006, Nature.

Meta‐analysis of the microbial biomarkers in the gut–lung crosstalk in COVID‐19, community‐acquired pneumonia and Clostridium difficile infections

K. Gunasekaran, S. Aishwarya, 2022, Letters in applied microbiology.

Fabrication and characterization of ZnO incorporated cellulose microfiber film: structural, morphological and functional investigations

K. Gunasekaran, J. Jayachandiran, D. Nedumaran, 2019, Journal of Materials Science: Materials in Electronics.

From genomes to molecular dynamics – A bottom up approach in extrication of SARS CoV-2 main protease inhibitors

K. Gunasekaran, S. Aishwarya, R. Sagaya Jansi, 2021, Computational Toxicology.

Structure‐based pharmacophore modeling, virtual screening approaches to identifying the potent hepatitis C viral protease and polymerase novel inhibitors

K. Gunasekaran, A. K. Dhanabalan, A. Venkatesan, 2022, Journal of cellular biochemistry.

Purification, Characterization and Functional Analysis of a Serine Protease Inhibitor from the Pulps of Cicer arietinum L. (Chick Pea)

K. Gunasekaran, R. Manohar, L. Karthik, 2019 .

Synthesis and laser properties of 9-alkyl-3,3,6,6-tetramethyl-1,2,3,4,5,6,7,8,9,10-decahydroacridine-1,8-dione derivatives

D. Velmurugan, K. Gunasekaran, N. Srividya, 1998 .

Divergent Synthesis and Evaluation of the in vitro Cytotoxicity Profiles of 3,4‐Ethylenedioxythiophenyl‐2‐propen‐1‐one Analogues

S. Chowdhury, Saleem Iqbal, K. Gunasekaran, 2019, ChemMedChem.

Crystal structure of (2-methyl-4-phenyl-4H-benzo[4,5]thiazolo[3,2-a]pyrimidin-3-yl)(phenyl)methanone

K. Gunasekaran, N. K. Lokanath, S. Naveen, 2015, Acta crystallographica. Section E, Crystallographic communications.

Crystal structure of 4,5,6,7,8,8-hexachloro-2-(3,4-dimethoxyphenethyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione [+solvent]

M. Harikrishna, K. Gunasekaran, C. Ramanathan, 2019, Acta crystallographica. Section E, Crystallographic communications.

Crystal structure of a novel Kunitz type inhibitor, alocasin with anti-Aedes aegypti activity targeting midgut proteases.

S. Pletnev, V. Pletnev, K. Gunasekaran, 2018, Pest management science.

Isolation and characterization of an iridoid, Arbortristoside-C from Nyctanthes arbor-tristis Linn., a potential drug candidate for diabetes targeting α-glucosidase

K. Gunasekaran, N. Nandhagopal, D. Anantha Krishnan, 2020, Journal of biomolecular structure & dynamics.

Laboratory evaluation of transgenic Bt cotton and non Bt cotton plant parts against third instar larvae of Spodoptera litura (Fab.) (Noctuidae: Lepidoptera).

K. Gunasekaran, K. Govindan, S. Kuttalam, 2010 .

Management of root knot nematodes in tomato, chilli and brinjal by neem oil formulations

K. Gunasekaran, M. Sivakumar, 2011 .

A Structural Biology Approach to Understand Human Lymphatic Filarial Infection

R. B. Narayanan, R. Bhaskaran, K. Gunasekaran, 2014, PLoS neglected tropical diseases.

ANTICANCER POTENTIALS OF QUASSINOIDS FROM SIMAROUBA GLAUCA – DOCKING AND ADME ANALYSIS

Saleem Iqbal, K. Ramya, K. Gunasekaran, 2018 .

Crystallographic and calorimetric analysis on Pleurotus ostreatus lectin and its sugar complexes - promiscuous binding driven by geometry.

S. Pletnev, V. Pletnev, K. Gunasekaran, 2020, International journal of biological macromolecules.

Computational Profiling of Non-coding RNAs–viable Targets and Restorative Candidates of Influenza Viral Infection with Bioconductor Packages

K. Gunasekaran, A. Sekar, 2021 .

Identification of potential PKC inhibitors through pharmacophore designing, 3D-QSAR and molecular dynamics simulations targeting Alzheimer’s disease

Saleem Iqbal, K. Gunasekaran, D. Anantha Krishnan, 2018, Journal of biomolecular structure & dynamics.

Structural insights and binding of a natural ligand, succinic acid with serine and cysteine proteases.

D. Velmurugan, K. Gunasekaran, N. Kutumbarao, 2018, Biochemical and biophysical research communications.

Antiviral activity of Ellagic Acid against envelope proteins fromDengue Virus through Insilico Docking

G. Bupesh, K. Gunasekaran, K. Saravanamurali, 2014 .

Crystal structure determination and analysis of 11S coconut allergen: Cocosin

K. Gunasekaran, N. Nandhagopal, S. Vajravijayan, 2017, Molecular immunology.

Side chain torsion dictates planarity and ionizability of green fluorescent protein’s chromophore leading to spectral perturbations

K. Gunasekaran, A. Niraikulam, S. Raghavan, 2019, Journal of biomolecular structure & dynamics.

Synthesis and Biological Evaluation of Calothrixins B and their Deoxygenated Analogues.

Karthikeyan Ganesan, S. Chowdhury, R. Siva, 2018, Journal of Medicinal Chemistry.

Metabolic and molecular modelling of zebrafish gut biome to unravel antimicrobial peptides through metagenomics.

K. Gunasekaran, K. V. Gayathri, S. Aishwarya, 2021, Microbial pathogenesis.

Identification of new BACE1 inhibitors using Pharmacophore and Molecular dynamics simulations approach.

D. Velmurugan, K. Gunasekaran, A. K. Dhanabalan, 2017, Journal of molecular graphics & modelling.

Identification of a Chlorogenic Ester as a Monoamine Oxidase (MAO-B) Inhibitor by Integrating "Traditional and Machine Learning" Virtual Screening and In Vitro as well as In Vivo Validation: A Lead against Neurodegenerative Disorders?

D. Velmurugan, K. Gunasekaran, A. K. Dhanabalan, 2021, ACS chemical neuroscience.

Excited State Electronic Interconversion and Structural Transformation of Engineered Red-Emitting Green Fluorescent Protein Mutant.

S. Easwaramoorthi, N. Ayyadurai, K. Gunasekaran, 2019, The journal of physical chemistry. B.

Biomimetic strategies to design metallic proteins for detoxification of hazardous heavy metal.

N. R. Kamini, N. Ayyadurai, K. Gunasekaran, 2018 .

Crystal structure of ethyl 4-(2,4-dichlorophenyl)-2-methyl-4H-benzo[4,5]thiazolo[3,2-a]pyrimidine-3-carboxylate

K. Gunasekaran, N. K. Lokanath, S. Naveen, 2015, Acta crystallographica. Section E, Crystallographic communications.

Sanggenol B, a plant bioactive, as a safer alternative to tackle cancer by antagonising human FGFR.

N. Gautham, K. Gunasekaran, A. Niraikulam, 2023, Journal of biomolecular structure & dynamics.

Structural Chemistry & Crystallography Communication

K. Gunasekaran, N. K. Lokanath, S. Naveen, 2015 .

Crystal Structure Analysis of Epoxy Derivatives

K. Gunasekaran, Mohanakrishnan, N. K. Lokanath, 2015 .

Piperazine-substituted derivatives of favipiravir for Nipah virus inhibition: What do in silico studies unravel?

K. Gunasekaran, R. V. Solomon, A. K. Dhanabalan, 2021, SN applied sciences.

Structural analysis of β-prism lectin from Colocasia esculenta (L.) S chott.

S. Pletnev, V. Pletnev, K. Gunasekaran, 2016, International journal of biological macromolecules.

Crystal structure of 2,3-Bis (5-bromo-4-fluoro-2-nitrophenyl) oxirane

K. Gunasekaran, N. K. Lokanath, A. Mohanakrishnan, 2015 .