The Impact of Active Site Mutations of South African HIV PR on Drug Resistance: Insight from Molecular Dynamics Simulations, Binding Free Energy and Per-Residue Footprints

Identification of Novel Gyrase B Inhibitors as Potential Anti-TB drugs: Homology Modelling, Hybrid Virtual Screening and Molecular Dynamics Simulations

(2013) Yushir Maharaj et al.   Chemical Biology & Drug Design

A Hybrid Structure/Pharmacophore-Based Virtual Screening Approach to Design Potential Leads: A Computer-Aided Design of South African HIV-1 Subtype C Protease Inhibitors

(2013) Mahmoud E. S. Soliman   DRUG DEVELOPMENT RESEARCH

Bifunctional Anti-HIV/TB Inhibitors: Perspective from In-Silico Design and Molecular Dynamics Simulations

(2013) Lauren Blake et al.   Letters in Drug Design & Discovery

Comparison of the Molecular Dynamics and Calculated Binding Free Energies for Nine FDA-Approved HIV-1 PR Drugs Against Subtype B and C-SA HIV PR

(2012) Shaimaa M. Ahmed et al.   Chemical Biology & Drug Design

Pentacycloundecane-diol-Based HIV-1 Protease Inhibitors: Biological Screening, 2D NMR, and Molecular Simulation Studies

(2012) Bahareh Honarparvar et al.   ChemMedChem

Synthesis, screening and computational investigation of pentacycloundecane-peptoids as potent CSA-HIV PR inhibitors

(2012) Maya M. Makatini et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Structural insights into the South African HIV-1 subtype C protease: impact of hinge region dynamics and flap flexibility in drug resistance

(2012) Previn Naicker et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Synthesis, 2D-NMR and molecular modelling studies of pentacycloundecane lactam-peptides and peptoids as potential HIV-1 wild type C-SA protease inhibitors

(2012) Maya M. Makatini et al.   JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY

Pentacycloundecane-based inhibitors of wild-type C-South African HIV-protease

(2011) Maya M. Makatini et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Pentacycloundecane derived hydroxy acid peptides: A new class of irreversible non-scissile ether bridged type isoster as potential HIV-1 wild type C-SA protease inhibitors

(2011) Rajshekhar Karpoormath et al.   BIOORGANIC CHEMISTRY

Rapid and Accurate Prediction of Binding Free Energies for Saquinavir-Bound HIV-1 Proteases

(2008) Ileana Stoica et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Active-Site Mutations in the South African Human Immunodeficiency Virus Type 1 Subtype C Protease Have a Significant Impact on Clinical Inhibitor Binding: Kinetic and Thermodynamic Study

(2008) S. Mosebi et al.   JOURNAL OF VIROLOGY