ABSTRACT

The most severe stage of Human Immunodeficiency Virus (HIV) infection is Acquired Immune Deficiency Syndrome. There has been a push in recent research to extract phytochemicals from plants to suppress HIV, but few studies have focused on the impact of these phytochemicals on the activity of enzymes/transporters involved in the virus. One of the goals of this work is to assess the antiviral efficacy of these chemicals against the HIV-1 protease enzyme using computational techniques. The ADMET Lab 2 and pkCSM servers were used to determine the Physicochemical properties and toxicity prediction of the chosen Phytocompounds. Using Computational tools, potential structural inhibitory activities of these phytochemicals were explored. Free binding energy analysis for antiviral activities identified two phytocompounds with lower binding energy than Standard drug against HIV-1 protease enzyme. Among all Phytocompounds Antheraxanthin has similar binding energy to Dolutegravir (Standard Drug) Amentoflavone, Nimocinol and Nicotiflorin exhibited pronounced structural evidence as potential HIV-1 protease enzyme inhibitors. On the Basis of ADMET analysis, Nimocinol is highly recommended Phytocompound for further study. Keywords: HIV-1, Protease enzyme, Protease inhibitors, ADMET, Drug likeliness, Anti-viral Activities
Publication date: 01/07/2024

https://ijbpas.com/pdf/2024/July/MS_IJBPAS_2024_8141.pdf

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https://doi.org/10.31032/IJBPAS/2024/13.7.8141