Molecular docking and 3D-QSAR studies of HIV-1 protease inhibitors

VM Khedkar, PK Ambre, J Verma, MS Shaikh… - Journal of molecular …, 2010 - Springer
HIV-1 protease is an obligatory enzyme in the replication process of the HIV virus. The
abundance of structural information on HIV-1PR has made the enzyme an attractive target …

3D-QSAR and molecular docking studies on HIV protease inhibitors

J Tong, Y Wu, M Bai, P Zhan - Journal of Molecular Structure, 2017 - Elsevier
In order to well understand the chemical-biological interactions governing their activities
toward HIV protease activity, QSAR models of 34 cyclic-urea derivatives with inhibitory HIV …

Fragment-based QSAR and structural analysis of a series of hydroxyethylamine derivatives as HIV-1 protease inhibitors

LG Ferreira, AD Andricopulo - Combinatorial Chemistry & High …, 2015 - ingentaconnect.com
HIV-1 protease is a key enzyme for viral maturation because it cleaves precursor
polypeptides into mature structural and functional proteins. The introduction of protease …

A combined 3D-QSAR and docking studies for the In-silicoprediction of HIV-protease inhibitors

Z Ul-Haq, S Usmani, H Shamshad, U Mahmood… - Chemistry Central …, 2013 - Springer
Background Tremendous research from last twenty years has been pursued to cure human
life against HIV virus. A large number of HIV protease inhibitors are in clinical trials but still it …

Structure-based QSAR analysis of a set of 4-hydroxy-5, 6-dihydropyrones as inhibitors of HIV-1 protease: an application of the receptor-dependent (RD) 4D-QSAR …

OA Santos-Filho, AJ Hopfinger - Journal of chemical information …, 2006 - ACS Publications
Receptor-dependent (RD) 4D-QSAR models were constructed for a set of 39 4-hydroxy-5, 6-
dihydropyrone analogue HIV-1 protease inhibitors. The receptor model used in this QSAR …

The recent application of 3D-QSAR and docking studies to novel HIV-protease inhibitor drug discovery

FA Olotu, C Agoni, O Soremekun… - Expert Opinion on Drug …, 2020 - Taylor & Francis
Introduction Despite the availability of FDA approved inhibitors of HIV protease, numerous
efforts are still ongoing to achieve 'near-perfect'drugs devoid of characteristic adverse side …

Novel quantitative structure-activity studies of HIV-1 protease inhibitors of the cyclic urea type using descriptors derived from molecular dynamics and molecular orbital …

T Yoshida, T Fujita, H Chuman - Current Computer-Aided Drug …, 2009 - ingentaconnect.com
Human immunodeficiency virus type 1 protease (HIV-1 PR) is an essential enzyme for the
replication cycle of HIV-1. HIV-1 PR inhibitors have been extensively investigated as anti …

Three-dimensional quantitative structure− activity relationship study on cyclic urea derivatives as HIV-1 protease inhibitors: application of comparative molecular field …

AK Debnath - Journal of Medicinal Chemistry, 1999 - ACS Publications
Three-dimensional quantitative structure− activity relationship (3D-QSAR) models have
been developed using comparative molecular field analysis (CoMFA) on a large data set …

Quantitative structure-activity relationship by CoMFA for cyclic urea and nonpeptide-cyclic cyanoguanidine derivatives on wild type and mutant HIV-1 protease

S Avram, C Bologa, ML Flonta - Journal of Molecular Modeling, 2005 - Springer
Abstact 3D-QSAR studies using the Comparative Molecular Field Analysis (CoMFA)
methodology were conducted to predict the inhibition constants, K i, and the inhibitor …

[PDF][PDF] Molecular docking studies and comparative binding mode analysis of FDA approved HIV protease inhibitors

PK Deb, A Junaid, D El-Rabie, TY Hon… - Asian Journal of …, 2014 - researchgate.net
The HIV protease enzyme (maturation enzyme) is one of the most promising therapeutic
targets for the treatment of AIDS. Due to the mutation in the virus, there is always room for …