International Journal For Multidisciplinary Research

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A Computational Analysis of the Anti-HIV Pyrazole Derivatives

Author(s) Ms. VARSHA MISHRA, Prof. DHARMENDRA KUMAR DWIVEDI
Country India
Abstract HIV/AIDS remains one of the most pressing global health challenges, demanding the development of novel antiretroviral agents with enhanced potency and improved resistance profiles. In recent years, pyrazole derivatives have attracted considerable attention due to their versatile pharmacological applications and promising anti-HIV activity, acting as non-nucleoside reverse transcriptase inhibitors (NNRTIs), protease inhibitors, and integrase inhibitors.
In this study, we employed a combined computational strategy integrating 2D/3D-QSAR analyses with molecular docking studies to elucidate the structure–activity relationships (SAR) of a series of pyrazole-based compounds and to design novel derivatives with improved anti-HIV potential. Our dataset, collected from published literature on 2-aryl-1H-pyrazole-S-DABOs and related compounds, was used to construct robust QSAR models. These models provided valuable insights into the critical molecular descriptors and spatial characteristics responsible for antiviral activity.
In parallel, molecular docking studies were performed against key HIV-1 targets including reverse transcriptase, protease, and integrase, revealing important interactions with residues at the binding sites. The coordinated analysis enabled us to rationalize SAR trends and propose modifications to enhance binding affinity and selectivity. Our findings underline the importance of the pyrazole scaffold, providing a foundation for the future development of potent anti-HIV agents.
Keywords Pyrazole derivatives, Anti-HIV agents, 2D-QSAR, 3D-QSAR, CoMFA, CoMSIA, Molecular docking, HIV reverse transcriptase, HIV protease, Structure–activity relationship (SAR).
Field Chemistry
Published In Volume 7, Issue 5, September-October 2025
Published On 2025-10-29
DOI https://doi.org/10.36948/ijfmr.2025.v07i05.59131
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E-ISSN 2582-2160
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