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ISSN 2063-5346
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TO PREDICT THE ZAGREB ENERGIES ON MOLECULAR STRUCTURE OF ANTI-HIV DRUGS

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M. Venkata Anusha1, G. S. Shanmuga Priya2, M. Siva Parvathi3*, Shaheen Begum4
» doi: 10.48047/ecb/2023.12.si10.00436

Abstract

Molecular topology plays a significant role in establishing quantitative structure-property relationships (QSAR) between chemical structures and their activity. QSAR provides direction to design optimized structures as potential therapeutic agents. In view of the contribution of topological energies (Zagreb energies) in the Human Immunodeficiency Virus-1(HIV-1) drug research, few reverse transcriptase inhibitors were selected and their Zagreb energies were calculated using graph theory derived mathematical models.

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