Anti-HIV Activity Analysis of Plant Based Compounds Using Molecular Docking Study

Abstract

According to the 2019 report of United Nations Program on HIV or AIDS, acquired immunodeficiency syndrome (AIDS) caused by human immunodeficiency virus (HIV) , is still a serious health problem. The absence of an effective cure or vaccine and the rise of resistant strains of this virus indicates the pressing need to discover new candidates for HIV drugs. Approximately 40% of the medicines approved by FDA have a plant origin. Many plant compounds with anti HIV-1 activity have been discovered to target almost all stages of the HIV life cycle. However, anti-HIV action of many plant compounds is still unknown. Hence, our study aims at screening novel plant-based compounds against HIV. Using keywords of ‘anti-HIV plant compounds’ on google scholar search engine, roughly 800 plant species known for anti-HIV activity were listed. Then all the compounds present in the leaf, stem and flower of these plants were documented and finally, a database of 613 anti-HIV plant compounds was created. Structures of HIV-1 integrase, gp120, gp41, reverse transcriptase and protease were downloaded from PDB and molecular docking studies were performed on MOE (2010.10) software. Binding constant (Kb/M) was calculated and Quantitative Structure Activity Relationship analysis was carried out which displayed a significant correlation between binding affinity and a number of different physicochemical parameters like EHOMO, ELUMO, molar refractivity (Mr), Vsurf (hydrophobic surface area) and partition coefficient (log p) of these compound-protein complexes. Compound showing best binding affinity for each protein was further analyzed by comparing it with FDA approved drug for that respective protein. Twelve compounds chebulagic acid, conocurvone and repandusinic acid, Sulfolipid I, Punicalin, 1,2,3,6-tetragalloylglucose, Emblicanin B, Chebulinic Acid, 1,2,4,6-tetragalloyl-beta-d-glucopyranose, Sennoside A, Corilagin, Repandusinic Acid and Hymaloside were shortlisted to be most potent against HIV based on multiple protein inhibition and better docking results when compared with FDA approved drugs. These compounds are to be further tested through in vitro experiments.