Targeting the ENV spike protein of HIV with naturally occurring compounds: an in-silico study for drug designing

Human Immunodeficiency Virus (HIV) infects human by destroying the immune system. The types of HIV strains HIV-1 and HIV-2, among HIV-1 being more prevalent and considered deadly. Eventually either of the strains leads to disease Acquired Immunodeficiency Syndrome (AIDS). Traditional medicinal plants have a pivotal role in the modern pharmacological process due to their rich composition of secondary metabolites with significant biological activity. Computational tools are gaining momentum as they predict with higher accuracy, robust and provide insight in the interaction of small molecule with the disease target protein. This study was conducted for understanding the interaction mode of Phyto compounds with Env spike proteins of HIV. The compounds are studied for ADME properties and molecular docking using Schrodinger software was performed. From the results, Ethyl gallate was observed with least docking score and higher binding affinity for HIV-ENV protein (4CC8) and Cinnamyl acetate (cis/trans) with HIV-1-ENV protein (6ULC).

Automated summary

HIV infects human by destroying the immune system, leading to the onset of Acquired Immunodeficiency Syndrome (AIDS). Traditional medicinal plants with their rich composition of secondary metabolites play an important role in modern pharmacological research. Computational tools are valuable in predicting the interaction between drugs and disease target proteins.