Integrated approach to structure-based enzymatic drug design: molecular modeling, spectroscopy, and experimental bioactivity
Analysis of the literature involving computational modeling of diseases and drug design with
the aid of experimental spectroscopic techniques reveals that this specific combination of …
the aid of experimental spectroscopic techniques reveals that this specific combination of …
Novel series of benzo [d] thiazolyl substituted-2-quinolone hybrids: Design, synthesis, biological evaluation and in-silico insights
Abstract A novel series of 3-(2-(4-(substituted-benzo [d] thiazol-2-yl) phenylamino) acetyl)-4‑
hydroxy-1-methyl/phenyl quinolin-2 (1H)-one (7a-f and 8a-f) were synthesized. Reaction of …
hydroxy-1-methyl/phenyl quinolin-2 (1H)-one (7a-f and 8a-f) were synthesized. Reaction of …
Binding free energy calculations of nine FDA‐approved protease inhibitors against HIV‐1 subtype C I36T↑ T containing 100 amino acids per monomer
HA Lockhat, JRA Silva, CN Alves… - Chemical biology & …, 2016 - Wiley Online Library
In this work, have investigated the binding affinities of nine FDA‐approved protease inhibitor
drugs against a new HIV‐1 subtype C mutated protease, I36T↑ T. Without an X‐ray crystal …
drugs against a new HIV‐1 subtype C mutated protease, I36T↑ T. Without an X‐ray crystal …
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
SM Ahmed, HG Kruger, T Govender… - Chemical biology & …, 2013 - Wiley Online Library
We report the first account of a comparative analysis of the binding affinities of nine FDA‐
approved drugs against subtype B as well as the South African subtype C HIV PR (C‐SA). A …
approved drugs against subtype B as well as the South African subtype C HIV PR (C‐SA). A …
Pentacycloundecane lactam vs lactone norstatine type protease HIV inhibitors: binding energy calculations and DFT study
Background Novel pentacycloundecane (PCU)-lactone-CO-EAIS peptide inhibitors were
designed, synthesized, and evaluated against wild-type C-South African (C-SA) HIV-1 …
designed, synthesized, and evaluated against wild-type C-South African (C-SA) HIV-1 …
Identification of binding mode and prospective structural features of novel Nef protein inhibitors as potential anti-HIV drugs
S Moonsamy, S Bhakat, M Ramesh… - Cell biochemistry and …, 2017 - Springer
Human immunodeficiency virus (HIV)-negative factor (Nef) protein is an accessory
pathogenic factor, which plays a significant role in acquired immune deficiency syndrome …
pathogenic factor, which plays a significant role in acquired immune deficiency syndrome …
Identification of irreversible protein splicing inhibitors as potential anti-TB drugs: insight from hybrid non-covalent/covalent docking virtual screening and molecular …
L Blake, MES Soliman - Medicinal Chemistry Research, 2014 - Springer
Tuberculosis is responsible for~ 3 million deaths annually and is one of the most prevalent
infectious diseases known to mankind. Despite ongoing developments in medicine, the …
infectious diseases known to mankind. Despite ongoing developments in medicine, the …
Investigation of the binding free energies of FDA approved drugs against subtype B and C-SA HIV PR: ONIOM approach
Human immune virus subtype C is the most widely spread HIV subtype in Sub-Sahara Africa
and South Africa. A profound structural insight on finding potential lead compounds is …
and South Africa. A profound structural insight on finding potential lead compounds is …
An insight to the molecular interactions of the FDA approved HIV PR drugs against L38L↑ N↑ L PR mutant
The aspartate protease of the human immune deficiency type-1 virus (HIV-1) has become a
crucial antiviral target in which many useful antiretroviral inhibitors have been developed …
crucial antiviral target in which many useful antiretroviral inhibitors have been developed …
Pentacycloundecane‐diol‐Based HIV‐1 Protease Inhibitors: Biological Screening, 2D NMR, and Molecular Simulation Studies
B Honarparvar, MM Makatini, SA Pawar… - …, 2012 - Wiley Online Library
Novel compounds incorporating a pentacycloundecane (PCU) diol moiety were designed,
synthesized, and evaluated as inhibitors of the wild‐type C‐South African (C‐SA) HIV‐1 …
synthesized, and evaluated as inhibitors of the wild‐type C‐South African (C‐SA) HIV‐1 …