Publication

Molecular Modeling

Structural modeling and molecular dynamics studies on the human LMTK3 domain and the mechanism of ATP bindingK Anbarasu, S Jayanthi Molecular BioSystems 10 (5), 1139-1145, 10,2014

Characterization of human prostasomes protein Clusterin (macromolecule)–a novel biomarker for male infertility diagnosis and prognosisAS Vickram, K Anbarasu, G Gulothungan, S Thanigaivel, R Nanmaran, Journal of Biomolecular Structure and Dynamics, 1-10, 2020

Identification and in silico characterization of Semenogelin II protein in semen- A marker for diagnosis of male infertilityTBS A.S. Vickram, K. Anbarasu, Kamini A. Rao, S. Jayanthi. Current Proteomics 15 (4), 313 – 319, 2018

Virtual screening and Drug designing

Virtual screening, molecular dynamics, and binding free energy calculations on human carbonic anhydrase IX catalytic domain for deciphering potential leads. Arun John, M Sivashanmugam, V Umashankar, SK Natarajan. Journal of Biomolecular Structure and Dynamics 35 (10), 2155-2168. 23. 2017

A molecular model of human Lysyl Oxidase (LOX) with optimal copper orientation in the catalytic cavity for induced fit docking studies with potential modulators. Arun John, Renganathan Bhuvanasundar, KN Sulochana, K Coral, PR Deepa, Bioinformation 10 (7), 406. 17. 2014

Comparative modeling and molecular dynamics simulation of substrate binding in human fatty acid synthase: enoyl reductase and β-ketoacyl reductase catalytic domains. Arun John, V Umashankar, S Krishnakumar, PR Deepa Genomics & informatics 13 (1), 15. 2015

Computational modeling of novel inhibitory peptides targeting proteoglycan like region of carbonic anhydrase IX and in vitro validation in HeLa cells. Arun John, M Sivashanmugam, SK Natarajan, V Umashankar Journal of Biomolecular Structure and Dynamics.9.2019

Comparative docking of dual conformations in human fatty acid synthase thioesterase domain reveals potential binding cavity for virtual screening of ligands. Arun John, U Vetrivel, K Subramanian, PR Deepa Journal of Biomolecular Structure and Dynamics 35 (6), 1350-1366.

In Silico Structure Prediction of Human Fatty Acid Synthase–Dehydratase: A Plausible Model for Understanding Active Site Interactions. Arun John, V Umashankar, A Samdani, M Sangeetha, S Krishnakumar, ...Bioinformatics and Biology insights 10, BBI. S38317.7.2016.

Down-regulation of hepatic G-6-Pase expression in hyperglycemic rats: Intervention with biogenic gold nanoconjugateS Manimegalai, S Mahboob, KA Al-Ghanim, F Al-Misned, M Govindarajan, ... Saudi Journal of Biological Sciences 27 (12), 3334-3341, 1, 2020

COMPUTATIONAL INSIGHTS ON ANTIVIRAL RESISTANCE MECHANISM OF HIV-1 PROTEASE WITH GS-8374RMRMSK K. Anbarasu International Journal of Pharmaceutical Sciences and Research 10 (1), 363-66, 2019

In silico Identification of Novel Inhibitors against Plasmodium falciparum Triosephosphate Isomerase from Anti-Folate AgentsSJ Prerana Sensharma, K. Anbarasu Research Journal of Pharmacy and Technology 11 (8), 3367-3370, 2, 2018

Computational Insights on Inhibition of MSH3 Induced DNA Repair with Reserpine AnalogsSJ G. Madhumathi, Anbarasu Krishnan Research Journal of Pharmacy and Technology 11 (9), 3765-3768 2018

Homology modeling and in Silico docking analysis of human mitochondrial thymidine kinase 2 using grid-based ligand docking with energeticsAF RADHA MAHENDRAN, SUGANYA JEYABASKER, SHARANYA MANOHARAN, ANBARASU KRISHNAN Asian Journal of Pharmaceutical and Clinical Research 10 (5), 103-108, 2017

Hexonic derivatives as human GABA-AT inhibitors: A molecular docking approachD Senthilkumar, K Anbarasu Bangladesh Journal of Pharmacology 10 (1), 1-6, 2015

Evolutionary analysis of galectins and identification of potential galectin-1 inhibitors: A computational approachV Bhavaniprasad, K Anbarasu, S Jayanthi Bangladesh Journal of Pharmacology 9 (3), 428-436 2014

From natural products to drugs for epimutation computer-aided drug designNA Chikan, V Bhavaniprasad, K Anbarasu, N Shabir, TN Patel Applied biochemistry and biotechnology 170 (1), 164-175 25 2013

IN SILICO STUDIES ON NEISSERIA MENINGITIDIS DIHYDROPTEROATE SYNTHASE AND PTERIN BASED INHIBITORS FOR MENINGITISK ANBARASU, S JAYANTHI International Journal of Pharmacy and Pharmaceutical Sciences 4 (3), 368-373, 1, 2012

Molecular modeling and docking studies of glutamate racemase in Vibrio vulnificus CMCP6N Vidya, B Vadivukkarasi, G Manivannan, K Anbarasu In silico biology 8 (5, 6), 471-483, 8, 2008

Protein mutation and SNP

Genetic diversity analysis and polymorphism in Acanthus ilicifolius. Arun john, S Ganesh, JJ Vennila Journal of Pharmacy Research 4 (9), 2935-2937. 2011.

Insights on Impact of Missense SNPs of Human USH2A associated with Usher Syndrome II. K Anbarasu, A Mahjabeen, R Mahendran Research Journal of Pharmacy and Technology 10 (10), 3365-3368, 2, 2017

In-silico Screening of Deleterious NF1 SNPs Associated with Neurofibromatosis Type I. K Anbarasu, P Jagadeeswari, R Mahendran Research Journal of Pharmacy and Technology 10 (9), 3247-3250, 2, 2017

Deciphering the impact of R324L Mutation in Polycystin-1PKD Domain associated with Autosomal Dominant Polycystic Kidney Disease (ADPKD): A Molecular Dynamics Perspective. K Anbarasu, D Senthilkumar, S Jayanthi Research Journal of Pharmacy and Technology 10 (9), 3089-3094, 1, 2017

D224V and S128Y mutation in FSHRED influence thumb movement differentially: An intricate insight gained by short‐term molecular dynamics simulationNS Fatemeh Rahimi Gharemirshamlu, Maliha Afsar, Taseem A. Mokhdomi, Asif ...journal of cellular biochemistry, 2018

Molecular dynamics simulation

Microsecond simulation of the proteoglycan-like region of carbonic anhydrase IX and design of chemical inhibitors targeting pH homeostasis in cancer cells A John, U Vetrivel, M Sivashanmugam, SK Natarajan ACS omega 5 (8), 4270-4281.7.2020

Quercetin-3-O-rhamnoside from Euphorbia hirta protects against snake Venom induced toxicityK Gopi, K Anbarasu, K Renu, S Jayanthi, BS Vishwanath, G Jayaraman, Biochimica et Biophysica Acta (BBA)-General Subjects 1860 (7), 1528-1540, 38, 2016

MOLECULAR DOCKING AND MOLECULAR DYNAMICS STUDIES OF QUASSINOIDS AS HIV-1 TAT INHIBITORS M Radha, RN Soundarya, J Suganya, VR Sarma, S Manoharan, .. INTERNATIONAL JOURNAL OF PHARMACEUTICAL SCIENCES AND RESEARCH 9 (12), 5210-5215, 2018

Designing and optimization of novel human LMTK3 inhibitors against breast cancer–a computational approachK Anbarasu, S Jayanthi Journal of Receptors and Signal Transduction 37 (1), 51-59, 13, 2017

Identification of curcumin derivatives as human LMTK3 inhibitors for breast cancer: a docking, dynamics, and MM/PBSA approachK Anbarasu, S Jayanthi. 3 Biotech 8 (5), 1-12, 19, 2018

Database

Indian Plant Virus Database–a platform for showcasing research on plant viruses in India. AI Bhat, A Martin, Arun John, N Isaac, SJ Eapen Current Science 113 (1), 27-29, 2017

TTRMDB: A database for structural and functional analysis on the impact of SNPs over transthyretin (TTR) using bioinformatic toolsE Srinivasan, N Natarajan, R Rajasekaran. Computational Biology and Chemistry 87, 107290, 3, 2020

Advance molecular dynamics and Quantum chemistry

Molecular docking study ON NS5B polymerase of hepatitis c virus by screening of volatile compounds from Acacia concinna and ADMET prediction V Balavignesh, E Srinivasan, NG Ramesh Babu, N Saravanan Int J Pharm Life Sci 4, 2548-58, 31, 2013

Computational investigation of curcumin, a natural polyphenol that inhibits the destabilization and the aggregation of human SOD1 mutant (Ala4Val) E Srinivasan, R Rajasekaran RSC advances 6 (104), 102744-102753, 25,2016

Comparative binding of kaempferol and kaempferide on inhibiting the aggregate formation of mutant (G85R) SOD1 protein in familial amyotrophic lateral sclerosis: A quantum …E Srinivasan, R Rajasekaran BioFactors 44 (5), 431-442,20, 2018

Probing the inhibitory activity of epigallocatechin-gallate on toxic aggregates of mutant (L84F) SOD1 protein through geometry based sampling and steered molecular dynamics E Srinivasan, R Rajasekaran Journal of Molecular Graphics and Modelling 74, 288-295, 16, 2017

Quantum chemical and molecular mechanics studies on the assessment of interactions between resveratrol and mutant SOD1 (G93A) protein E Srinivasan, R Rajasekaran Journal of computer-aided molecular design 32 (12), 1347-1361, 15, 2018

Exploring the cause of aggregation and reduced Zn binding affinity by G85R mutation in SOD1 rendering amyotrophic lateral sclerosis E Srinivasan, R Rajasekaran Proteins: Structure, Function, and Bioinformatics 85 (7), 1276-1286, 14, 2017

Cysteine to serine conversion at 111th position renders the disaggregation and retains the stabilization of detrimental SOD1 A4V mutant against amyotrophic lateral sclerosis in …E Srinivasan, R Rajasekaran Cell biochemistry and biophysics 76 (1), 231-241, 13, 2018

Computational investigation of the human SOD1 mutant, Cys146Arg, that directs familial amyotrophic lateral sclerosis E Srinivasan, R Rajasekaran Molecular Biosystems 13 (8), 1495-1503,10, 2017

A systematic and comprehensive review on disease-causing genes in amyotrophic lateral sclerosis E Srinivasan, R Rajasekaran Journal of Molecular Neuroscience 70 (11), 1742-1770, 8, 2020

Computational simulation analysis on human SOD1 mutant (H80R) exposes the structural destabilization and the deviation of Zn binding that directs familial amyotrophic lateral …E Srinivasan, R Rajasekaran Journal of Biomolecular Structure and Dynamics 35 (12), 2645-2653, 8, 2017

Molecular binding response of naringin and naringenin to H46R mutant SOD1 protein in combating protein aggregation using density functional theory and discrete molecular dynamics E Srinivasan, R Rajasekaran Progress in biophysics and molecular biology 145, 40-51, 7, 2019

A theoretical study on Zn binding loop mutants instigating destabilization and metal binding loss in human SOD1 protein E Srinivasan, R Sethumadhavan, R Rajasekaran Journal of molecular modeling 23 (4), 103, 6, 2017

Computational investigation on electrostatic loop mutants instigating destabilization and aggregation on human SOD1 protein causing amyotrophic lateral sclerosis E Srinivasan, R Rajasekaran The protein journal 38 (1), 37-49, 5, 2019

Deciphering the loss of metal binding due to mutation D83G of human SOD1 protein causing FALS disease E Srinivasan, R Rajasekaran International journal of biological macromolecules 107, 521-529, 5, 2018

Structural stability among hybrid antimicrobial peptide cecropin A (1–8)–magainin 2 (1–12) and its analogues: a computational approach B Senthilkumar, DM Paul, E Srinivasan, R Rajasekaran Journal of Cluster Science 28 (5), 2549-2563, 5, 2017

Effect of β-cyclodextrin-EGCG complexion against aggregated a-synuclein through density functional theory and discrete molecular dynamics E Srinivasan, R Rajasekaran Chemical Physics Letters 717, 38-46, 4, 2019

Rational design of linear tripeptides against the aggregation of human mutant SOD1 protein causing amyotrophic lateral sclerosisE Srinivasan, R Rajasekaran Journal of the neurological sciences 405, 116425, 3, 2019

Unravelling the molecular effect of ocellatin-1, F1, K1 and S1, the frog-skin antimicrobial peptides to enhance its therapeutics—quantum and molecular mechanical approaches PC Sekar, DM Paul, E Srinivasan, R Rajasekaran Journal of Molecular Modeling 27 (1), 1-14, 2, 2021

Molecular mechanics and quantum chemical calculations unveil the combating effect of baicalein on human islet amyloid polypeptide aggregates E Srinivasan, S Ravikumar, S Venkataramanan, R Purohit, ... Molecular Simulation 45 (18), 1538-1548, 1, 2019