List of works - Vasanthanathan Poongavanam

A comparative study of binding affinities for 6,7-dimethoxy-4-pyrrolidylquinazolines as phosphodiesterase 10A inhibitors using the linear interaction energy method.

scientific article published on 29 June 2015

Binding affinity models for Falcipain inhibition based on the Linear Interaction Energy method

scientific article published on 26 June 2016

Binding free energy based structural dynamics analysis of HIV-1 RT RNase H-inhibitor complexes

scientific article published on November 2014

Computational Analysis of Sterol Ligand Specificity of the Niemann Pick C2 Protein

scientific article published on 17 August 2016

Computational investigation of locked nucleic acid (LNA) nucleotides in the active sites of DNA polymerases by molecular docking simulations

scientific article

Conformation of the Macrocyclic Drug Lorlatinib in Polar and Nonpolar Environments: A MD Simulation and NMR Study

scientific article published on 16 December 2019

Design, synthesis and biological evaluation of tacrine-1,2,3-triazole derivatives as potent cholinesterase inhibitors

scientific article published on 01 December 2017

Design, synthesis, and biologic evaluation of novel galloyl derivatives as HIV-1 RNase H inhibitors

scientific article published on 24 January 2019

Development of an Efficient G-Quadruplex-Stabilised Thrombin-Binding Aptamer Containing a Three-Carbon Spacer Molecule.

scientific article published on 2 February 2017

Drug Syntheses Beyond the Rule of 5

scientific article published on 11 October 2019

Fingerprint-based in silico models for the prediction of P-glycoprotein substrates and inhibitors ⬇️

scientific article published on March 29, 2012

HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitors: SAR and lead optimization using CoMFA and CoMSIA studies (1995-2016).

scientific article

Impact of Dynamically Exposed Polarity on Permeability and Solubility of Chameleonic Drugs Beyond the Rule of 5

scientific article published on 2 April 2018

Inhibitor ranking through QM based chelation calculations for virtual screening of HIV-1 RNase H inhibition

scientific article (publication date: 2014)

Macrocyclic Peptides Uncover a Novel Binding Mode for Reversible Inhibitors of LSD1

scientific article published on 17 February 2020

Mining Natural Products for Macrocycles to Drug Difficult Targets

scientific article published on 18 December 2020

Molecular design opportunities presented by solvent-exposed regions of target proteins

scientific article published on 19 April 2019

Opportunities and guidelines for discovery of orally absorbed drugs in beyond rule of 5 space

scientific article published on 25 May 2018

Optimization of N-Substituted Oseltamivir Derivatives as Potent Inhibitors of Group-1 and -2 Influenza A Neuraminidases, Including a Drug-Resistant Variant

scientific article published on 16 July 2018

Overview of Recent Strategic Advances in Medicinal Chemistry

scientific article published on 28 May 2019

Solution conformations explain the chameleonic behaviour of macrocyclic drugs

scientific article published on 06 February 2020

Steering New Drug Discovery Campaigns: Permeability, Solubility, and Physicochemical Properties in the bRo5 Chemical Space

publication published on 05 January 2021

Structure-Based Optimization of N-Substituted Oseltamivir Derivatives as Potent Anti-Influenza A Virus Agents with Significantly Improved Potency against Oseltamivir-Resistant N1-H274Y Variant

scientific article published on 06 November 2018

Structure-guided approach identifies a novel class of HIV-1 ribonuclease H inhibitors: binding mode insights through magnesium complexation and site-directed mutagenesis studies

article

Synthesis, biological evaluation and molecular modelling studies of 4-anilinoquinazoline derivatives as protein kinase inhibitors.

scientific article published on 31 January 2014

Targeting VEGF with LNA-stabilized G-rich oligonucleotide for efficient breast cancer inhibition.

scientific article published on 13 May 2015

Toward the Design of Molecular Chameleons: Flexible Shielding of an Amide Bond Enhances Macrocycle Cell Permeability

scientific article published on 12 September 2018

Viral M2 ion channel protein: a promising target for anti-influenza drug discovery.

scientific article

Virtual screening models for prediction of HIV-1 RT associated RNase H inhibition

scientific article

List of works by Vasanthanathan Poongavanam

A comparative study of binding affinities for 6,7-dimethoxy-4-pyrrolidylquinazolines as phosphodiesterase 10A inhibitors using the linear interaction energy method.

Binding affinity models for Falcipain inhibition based on the Linear Interaction Energy method

Binding free energy based structural dynamics analysis of HIV-1 RT RNase H-inhibitor complexes

Computational Analysis of Sterol Ligand Specificity of the Niemann Pick C2 Protein

Computational investigation of locked nucleic acid (LNA) nucleotides in the active sites of DNA polymerases by molecular docking simulations

Conformation of the Macrocyclic Drug Lorlatinib in Polar and Nonpolar Environments: A MD Simulation and NMR Study

Design, synthesis and biological evaluation of tacrine-1,2,3-triazole derivatives as potent cholinesterase inhibitors

Design, synthesis, and biologic evaluation of novel galloyl derivatives as HIV-1 RNase H inhibitors

Development of an Efficient G-Quadruplex-Stabilised Thrombin-Binding Aptamer Containing a Three-Carbon Spacer Molecule.

Drug Syntheses Beyond the Rule of 5

Fingerprint-based in silico models for the prediction of P-glycoprotein substrates and inhibitors ⬇️

HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitors: SAR and lead optimization using CoMFA and CoMSIA studies (1995-2016).

Impact of Dynamically Exposed Polarity on Permeability and Solubility of Chameleonic Drugs Beyond the Rule of 5

Inhibitor ranking through QM based chelation calculations for virtual screening of HIV-1 RNase H inhibition

Macrocyclic Peptides Uncover a Novel Binding Mode for Reversible Inhibitors of LSD1

Mining Natural Products for Macrocycles to Drug Difficult Targets

Molecular design opportunities presented by solvent-exposed regions of target proteins

Opportunities and guidelines for discovery of orally absorbed drugs in beyond rule of 5 space

Optimization of N-Substituted Oseltamivir Derivatives as Potent Inhibitors of Group-1 and -2 Influenza A Neuraminidases, Including a Drug-Resistant Variant

Overview of Recent Strategic Advances in Medicinal Chemistry

Solution conformations explain the chameleonic behaviour of macrocyclic drugs

Steering New Drug Discovery Campaigns: Permeability, Solubility, and Physicochemical Properties in the bRo5 Chemical Space

Structure-Based Optimization of N-Substituted Oseltamivir Derivatives as Potent Anti-Influenza A Virus Agents with Significantly Improved Potency against Oseltamivir-Resistant N1-H274Y Variant

Structure-guided approach identifies a novel class of HIV-1 ribonuclease H inhibitors: binding mode insights through magnesium complexation and site-directed mutagenesis studies

Synthesis, biological evaluation and molecular modelling studies of 4-anilinoquinazoline derivatives as protein kinase inhibitors.

Targeting VEGF with LNA-stabilized G-rich oligonucleotide for efficient breast cancer inhibition.

Toward the Design of Molecular Chameleons: Flexible Shielding of an Amide Bond Enhances Macrocycle Cell Permeability

Viral M2 ion channel protein: a promising target for anti-influenza drug discovery.

Virtual screening models for prediction of HIV-1 RT associated RNase H inhibition