Related Experiment Video
Updated: Jun 14, 2026

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
Design of potential reverse transcriptase inhibitor containing Isatin nucleus using molecular modeling studies
Vidya Pawar1, Deepak Lokwani, Shashikant Bhandari
1Department of Medicinal Chemistry, AISSMS College of Pharmacy, Near RTO, Kennedy Road, Pune 411 001, India.
Abstract:
Two Dimensional (2D) and Three Dimensional (3D) Quantitative Structure-Activity Relationship (QSAR) studies were performed for correlating the chemical composition of Isatin analogues and their anti-HIV activity using Multiple Linear Regression (MLR) Analysis and k Nearest Neighbor Molecular Field Analysis (kNN MFA), respectively. New Chemical Entities (NCEs) were designed using results of QSAR studies. Binding affinities of designed NCEs were studied on Reverse Transcriptase enzyme using docking studies and their ADME properties were also predicted. Finally most promising compounds were selected from molecular modeling studies. Five compounds containing Isatin nucleus were synthesized and tested for their anti-HIV activity by performing Reverse Transcriptase Assay. Three compounds showed significant Reverse Transcriptase inhibiting activity compared to standard Navirapine. Structure-Activity Relationships were also discussed bases on obtained molecular modeling and experimental data.
Related Concept Videos
Inhibitors of Viral Protein Synthesis
Antiviral Nucleoside Inhibitors
Inhibitors of Virion Maturation and Assembly
Inhibitors Of Virion Release
Inhibitors of Bacterial DNA Synthesis
Eukaryotic Transcription Inhibitors
Eukaryotic transcription inhibitors usually contain two distinct domains, a DNA...

