SQUALENE AS ALEAD MOLECULE AGAINST HIV INFECTION

Abstract

HIV is a life-threatening virus, causes immune suppressive disease called AIDS. Researchers put enormous effort to find a remedy for HIV infection. Though there is a considerable success in developing drugs to combat HIV, the effectiveness of existing antiretroviral therapies is limited. Hence, an attempt was made in this study to find a plant based lead molecule, using in-silico method. The structure of gp120 and 4 selected bioactive molecules were downloaded and docking was done using AutoDock. Results showed that Squalene have lowest Binding Energy-6.73 Kcal/mol., Ligand Efficiency-0.22 and Inter Molecular Energy-11.2. Other molecules are not up to the mark. Interestingly it is bound to the V3 loop of gp120, which is considered as an antibody binding site. Study of physicochemical properties like XLogP (3.30525), LogS (-2.07933) and environmental toxicity showed Squalene is better molecule than others. Overall results of this study revealed that, Squalene would be a lead molecule for developing a drug against HIV.