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Updated: Mar 28, 2026

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
Graph theory concepts in the rationales of anti HIV-1 compounds
Utsab Debnath, Seturam B Katti, Yenamandra S Prabhakar1
1Medicinal and Process Chemistry Division, CSIR-Central Drug Research Institute, Lucknow- 226001, India. yenpra@yahoo.com.
Abstract:
Drug research is a multidisciplinary as well as resource intensive endeavor. In this the center of attention is biological response of an agent which gives the first insight of the activity (or receptor) space in the backdrop of chemical landscape. Here, molecular topology has significant role in explaining and exploring different phenomena associated with the chemical entities. Thus it provides direction to the design of therapeutic agents. In the backdrop the review highlighted the contribution of topological indices from different concepts in the HIV-1 drug research. In this article selected reports dealing with the topological descriptors in the QSARs of the anti-HIV-1 compounds acting as reverse transcriptase, protease and integrase inhibitors are appraised and elaborated.
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