Molecular docking and ADME studies of natural compounds againstprime targets of HIV

The human immunodeficiency viruses (HIV) are two species of Lentivirus (a subgroup of retrovirus) that infecthumans. They cause acquired immunodeficiency syndrome (AIDS), in which progressive immune system failureallows life-threatening opportunistic infections and cancers to thrive. AIDS is multifaceted, and this underlyingcomplexity hampers its complete cure. The toxicity of existing drugs and the emergence of the multidrug resistant virus worsen the treatment. The development of effective, safe and low-cost anti-HIV drugs is amongthe top global priority. Exploration of natural resources may give a ray of hope to develop new anti-HIVleads. Among the various therapeutic targets for HIV treatment, reverse transcriptase, protease and integrasereceptors is the prime focus. In the present study, we predicted potential plant-derived natural molecules forHIV treatment using a computational approach (molecular docking, in silico ADMET and drug-likeness) toinhibit the effects of HIV. Receptor-ligand binding studies were performed using Schrodinger. Seventeen naturalproduct-based compounds were selected from several natural compounds by pharmacophore screening from thePubChem database and docked against the HIV targets. In this study, the Glide docking program was appliedand extra precision (XP) was used. Docking scores revealed that mulberroside A (-۹.۷۴۴, -۹.۸۶۸, -۸.۹۵۸ Kcal/-mol), chlorogenic acid (-۱۱.۵۶۶, -۱۱.۳۶۰, -۸.۴۰۶ Kcal/mol) and gallic acid (-۷.۰۴۹, -۷.۵۳۳, -۷.۱۹۳ Kcal/mol) arepromising candidates that bind with multi-targets of HIV, while Ca↵eic acid, Curcumin, and Silymarin weretarget-specific candidates. From molecular docking results, we have identified few potent molecules of naturalorigin against identified targets, which may give new drugs to combat HIV infection after wet lab validation

Keywords:

HIV , Molecular Docking , ADMET , Natural Compound