List of works - Chandrabose Selvaraj

A database for the predicted pharmacophoric features of medicinal compounds

scientific article

A highly efficient sorbitol dehydrogenase from Gluconobacter oxydans G624 and improvement of its stability through immobilization

scientific article published on 16 September 2016

A three-dimensional chemical phase pharmacophore mapping, QSAR modelling and electronic feature analysis of benzofuran salicylic acid derivatives as LYP inhibitors

scientific article

Advantages of Structure-Based Drug design Approaches in Neurological Disorders

scientific article published on 02 January 2017

Bacterial protein azurin and derived peptides as potential anti-SARS-CoV-2 agents: insights from molecular docking and molecular dynamics simulations

scientific article published on 03 July 2020

CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity

scientific article published on 07 February 2020

Communication of γ phage lysin plyG enzymes binding toward SrtA for inhibition of Bacillus anthracis: protein-protein interaction and molecular dynamics study.

scientific article published on 30 June 2014

Comparative structural analysis of two proteins belonging to quorum sensing system in Vibrio cholerae.

scientific article published on 26 June 2012

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

scientific article published on 8 February 2018

Computational and experimental binding mechanism ofDNA- drug interactions

scientific article published on 01 January 2018

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

scientific article published on 29 September 2016

Current Computational Approaches for the Development of Anti-HIV Inhibitors: An Overview

scientific article published on 01 January 2019

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

scientific article published on 10 October 2017

Examine the characterization of biofilm formation and inhibition by targeting SrtA mechanism in Bacillus subtilis: a combined experimental and theoretical study

scientific article published on 20 July 2014

Explicit Drug Re-positioning: Predicting Novel Drug-Target Interactions of the Shelved Molecules with QM/MM Based Approaches

scientific article published on January 2015

Exploration of fluoroquinolone resistance in Streptococcus pyogenes: comparative structure analysis of wild-type and mutant DNA gyrase.

scientific article published on June 2013

Exploration of protein-protein interaction effects on α-2-macroglobulin in an inhibition of serine protease through gene expression and molecular simulations studies

scientific article published on 14 October 2013

Exploration of the binding of DNA binding ligands to Staphylococcal DNA through QM/MM docking and molecular dynamics simulation

scientific article published on 13 August 2012

Exploring the Biology and Structural Architecture of Sortase Role on Biofilm Formation in Gram Positive Pathogens

scientific article published on 01 January 2018

Exploring the selectivity of a ligand complex with CDK2/CDK1: a molecular dynamics simulation approach.

scientific article published in October 2012

High-Throughput Screening and Quantum Mechanics for Identifying Potent Inhibitors against Mac1 Domain of SARS-CoV-2 Nsp3

scientific article published on 11 December 2020

Identification of new anti-nCoV drug chemical compounds from Indian spices exploiting SARS-CoV-2 main protease as target

scientific article published on 02 May 2020

Identification of potential HIV-1 integrase strand transfer inhibitors: in silico virtual screening and QM/MM docking studies

scientific article published on 25 March 2013

In silico and in vitro studies of cinnamaldehyde and their derivatives against LuxS in Streptococcus pyogenes: effects on biofilm and virulence genes

scientific article published in February 2014

In silico and in vitro studies on the protein-protein interactions between Brugia malayi immunomodulatory protein calreticulin and human C1q.

scientific article

In vitro and in silico studies on cell adhesion protein peroxinectin from Fenneropenaeus indicus and screening of heme blockers against activity.

scientific article published on 21 December 2015

Interaction investigations of crustacean β-GBP recognition toward pathogenic microbial cell membrane and stimulate upon prophenoloxidase activation

scientific article published in April 2014

Investigating into the molecular interactions of flavonoids targeting NS2B-NS3 protease from ZIKA virus through in-silico approaches

scientific article published on 10 January 2020

Investigations on the interactions of λphage-derived peptides against the SrtA mechanism in Bacillus anthracis

scientific article published on 22 November 2013

Ligand-based pharmacophore modelling and screening of DNA minor groove binders targeting Staphylococcus aureus

scientific article published on 01 July 2014

Modeling of macromolecular proteins in prophenoloxidase cascade through experimental and computational approaches.

scientific article published on 15 October 2015

Molecular cloning, relative expression, and structural analysis of pattern recognition molecule β-glucan binding protein from mangrove crab Episesarma tetragonum

scientific article published on December 2014

Molecular docking and molecular dynamics simulation studies to identify potent AURKA inhibitors: assessing the performance of density functional theory, MM-GBSA and mass action kinetics calculations

scientific article published on 14 October 2019

Molecular dynamics simulations and applications in computational toxicology and nanotoxicology

scientific article

Molecular insights of protein contour recognition with ligand pharmacophoric sites through combinatorial library design and MD simulation in validating HTLV-1 PR inhibitors

scientific article

Molecular insights on analogs of HIV PR inhibitors toward HTLV-1 PR through QM/MM interactions and molecular dynamics studies: comparative structure analysis of wild and mutant HTLV-1 PR.

scientific article

Molecular modeling studies and comparative analysis on structurally similar HTLV and HIV protease using HIV-PR inhibitors

scientific article published on 2 April 2014

Pharmacophore modelling and atom-based 3D-QSAR studies on N-methyl pyrimidones as HIV-1 integrase inhibitors

scientific article published on 24 June 2011

Potential of Immobilized Whole-Cell Methylocella tundrae as a Biocatalyst for Methanol Production from Methane

scientific article published on 24 March 2016

Selectins-The Two Dr. Jekyll and Mr. Hyde Faces of Adhesion Molecules-A Review

scientific article published on 19 June 2020

Shape and pharmacophore-based virtual screening to identify potential cytochrome P450 sterol 14α-demethylase inhibitors

scientific article published on 2 May 2013

Shape-based Machine Learning Models for the potential Novel COVID-19 protease inhibitors assisted by Molecular Dynamics Simulation

scientific article published on 04 July 2020

Structural elucidation of SrtA enzyme in Enterococcus faecalis: an emphasis on screening of potential inhibitors against the biofilm formation

scientific article published on 10 April 2014

Structure-Based Virtual Screening and Biological Evaluation of a Calpain Inhibitor for Prevention of Selenite-Induced Cataractogenesis in an in Vitro System.

scientific article published on 13 August 2015

Structure-based virtual screening and molecular dynamics simulation of SARS-CoV-2 Guanine-N7 methyltransferase (nsp14) for identifying antiviral inhibitors against COVID-19

scientific article published on 22 June 2020

Targeting COVID-19 (SARS-CoV-2) main protease through active phytochemicals of ayurvedic medicinal plants - Withania somnifera (Ashwagandha), Tinospora cordifolia (Giloy) and Ocimum sanctum (Tulsi) - a molecular docking study

scientific article published on 27 August 2020

Targeting Multidrug Resistant Mycobacterium tuberculosis HtrA2 with Identical Chemical Entities of Fluoroquinolones

scientific article published in May 2012

Understanding the biological role of PqqB in <i>Pseudomonas stutzeri</i> using molecular dynamics simulation approach

scientific article published on 08 December 2020

Understanding the importance of conservative hypothetical protein LdBPK_070020 in Leishmania donovani and its role in subsistence of the parasite.

scientific article published on 26 February 2016

Validation of potential inhibitors for SrtA against Bacillus anthracis by combined approach of ligand-based and molecular dynamics simulation

scientific article

Virtual screening of LPXTG competitive SrtA inhibitors targeting signal transduction mechanism in Bacillus anthracis: a combined experimental and theoretical study.

scientific article published on 3 February 2014

List of works by Chandrabose Selvaraj

A database for the predicted pharmacophoric features of medicinal compounds

A highly efficient sorbitol dehydrogenase from Gluconobacter oxydans G624 and improvement of its stability through immobilization

A three-dimensional chemical phase pharmacophore mapping, QSAR modelling and electronic feature analysis of benzofuran salicylic acid derivatives as LYP inhibitors

Advantages of Structure-Based Drug design Approaches in Neurological Disorders

Bacterial protein azurin and derived peptides as potential anti-SARS-CoV-2 agents: insights from molecular docking and molecular dynamics simulations

CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity

Communication of γ phage lysin plyG enzymes binding toward SrtA for inhibition of Bacillus anthracis: protein-protein interaction and molecular dynamics study.

Comparative structural analysis of two proteins belonging to quorum sensing system in Vibrio cholerae.

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

Computational and experimental binding mechanism ofDNA- drug interactions

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

Current Computational Approaches for the Development of Anti-HIV Inhibitors: An Overview

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

Examine the characterization of biofilm formation and inhibition by targeting SrtA mechanism in Bacillus subtilis: a combined experimental and theoretical study

Explicit Drug Re-positioning: Predicting Novel Drug-Target Interactions of the Shelved Molecules with QM/MM Based Approaches

Exploration of fluoroquinolone resistance in Streptococcus pyogenes: comparative structure analysis of wild-type and mutant DNA gyrase.

Exploration of protein-protein interaction effects on α-2-macroglobulin in an inhibition of serine protease through gene expression and molecular simulations studies

Exploration of the binding of DNA binding ligands to Staphylococcal DNA through QM/MM docking and molecular dynamics simulation

Exploring the Biology and Structural Architecture of Sortase Role on Biofilm Formation in Gram Positive Pathogens

Exploring the selectivity of a ligand complex with CDK2/CDK1: a molecular dynamics simulation approach.

High-Throughput Screening and Quantum Mechanics for Identifying Potent Inhibitors against Mac1 Domain of SARS-CoV-2 Nsp3

Identification of new anti-nCoV drug chemical compounds from Indian spices exploiting SARS-CoV-2 main protease as target

Identification of potential HIV-1 integrase strand transfer inhibitors: in silico virtual screening and QM/MM docking studies

In silico and in vitro studies of cinnamaldehyde and their derivatives against LuxS in Streptococcus pyogenes: effects on biofilm and virulence genes

In silico and in vitro studies on the protein-protein interactions between Brugia malayi immunomodulatory protein calreticulin and human C1q.

In vitro and in silico studies on cell adhesion protein peroxinectin from Fenneropenaeus indicus and screening of heme blockers against activity.

Interaction investigations of crustacean β-GBP recognition toward pathogenic microbial cell membrane and stimulate upon prophenoloxidase activation

Investigating into the molecular interactions of flavonoids targeting NS2B-NS3 protease from ZIKA virus through in-silico approaches

Investigations on the interactions of λphage-derived peptides against the SrtA mechanism in Bacillus anthracis

Ligand-based pharmacophore modelling and screening of DNA minor groove binders targeting Staphylococcus aureus

Modeling of macromolecular proteins in prophenoloxidase cascade through experimental and computational approaches.

Molecular cloning, relative expression, and structural analysis of pattern recognition molecule β-glucan binding protein from mangrove crab Episesarma tetragonum

Molecular docking and molecular dynamics simulation studies to identify potent AURKA inhibitors: assessing the performance of density functional theory, MM-GBSA and mass action kinetics calculations

Molecular dynamics simulations and applications in computational toxicology and nanotoxicology

Molecular insights of protein contour recognition with ligand pharmacophoric sites through combinatorial library design and MD simulation in validating HTLV-1 PR inhibitors

Molecular insights on analogs of HIV PR inhibitors toward HTLV-1 PR through QM/MM interactions and molecular dynamics studies: comparative structure analysis of wild and mutant HTLV-1 PR.

Molecular modeling studies and comparative analysis on structurally similar HTLV and HIV protease using HIV-PR inhibitors

Pharmacophore modelling and atom-based 3D-QSAR studies on N-methyl pyrimidones as HIV-1 integrase inhibitors

Potential of Immobilized Whole-Cell Methylocella tundrae as a Biocatalyst for Methanol Production from Methane

Selectins-The Two Dr. Jekyll and Mr. Hyde Faces of Adhesion Molecules-A Review

Shape and pharmacophore-based virtual screening to identify potential cytochrome P450 sterol 14α-demethylase inhibitors

Shape-based Machine Learning Models for the potential Novel COVID-19 protease inhibitors assisted by Molecular Dynamics Simulation

Structural elucidation of SrtA enzyme in Enterococcus faecalis: an emphasis on screening of potential inhibitors against the biofilm formation

Structure-Based Virtual Screening and Biological Evaluation of a Calpain Inhibitor for Prevention of Selenite-Induced Cataractogenesis in an in Vitro System.

Structure-based virtual screening and molecular dynamics simulation of SARS-CoV-2 Guanine-N7 methyltransferase (nsp14) for identifying antiviral inhibitors against COVID-19

Targeting COVID-19 (SARS-CoV-2) main protease through active phytochemicals of ayurvedic medicinal plants - Withania somnifera (Ashwagandha), Tinospora cordifolia (Giloy) and Ocimum sanctum (Tulsi) - a molecular docking study

Targeting Multidrug Resistant Mycobacterium tuberculosis HtrA2 with Identical Chemical Entities of Fluoroquinolones

Understanding the biological role of PqqB in <i>Pseudomonas stutzeri</i> using molecular dynamics simulation approach

Understanding the importance of conservative hypothetical protein LdBPK_070020 in Leishmania donovani and its role in subsistence of the parasite.

Validation of potential inhibitors for SrtA against Bacillus anthracis by combined approach of ligand-based and molecular dynamics simulation

Virtual screening of LPXTG competitive SrtA inhibitors targeting signal transduction mechanism in Bacillus anthracis: a combined experimental and theoretical study.