Abstract

AIDS is one of the multifaceted diseases that develops from the infection of cells of the immune system by HIV virus, given room for severe opportunistic infections and this underlying complexity hampers its complete cure. Development of effective, safe and low-cost anti-HIV drugs is among the top global priority. Exploration of natural resources may give a ray of hope to develop new anti-HIV leads. HIV protease and reverse transcriptase inhibitors are one of the most important agents for the treatment of HIV infection. Coumarins have been reported to have various biological activities such as antiviral, antimicrobial anticancer. In this work molecular docking studies have been used to determine the binding of coumarin based derivatives as potential inhibitors of HIV-1 protease enzyme and reverse transcriptase enzyme. Molecular electrostatic potential and in-silico ADMET studies showed drug-likeness of these lead molecules. Molecular docking results show that the ligands bind very well in the active pocket of the enzymes with binding energy in the range -7.28 to -9.44 kcal/mol. The ILE50 and ASP 25 residues of the PR enzyme and the LYS101 residue of the RT enzyme played important roles in the binding of the coumarin to the enzymes. The calculated drug-like scores suggest these compounds have clinical potential and ADMET predictions point to acceptable pharmacokinetic and toxicity profiles.