European Journal of Biomedical and Pharmaceutical Sciences

IN SILICO ANALYSIS OF NATURAL ANTIVIRAL COMPOUNDS AGAINST HIV

Vemula Vani*, Keerthika V, Manisha Lahiri, Monisha Sarkar

ABSTRACT

HIV is a virus that attacks the immune system which is our body’s natural defense against illness. The virus destroys a type of white blood cells in the immune system called T-helper cells, and makes copies of itself inside these cells. The T-helper cells are also referred to as CD4 cells. As HIV destroys more CD4 cells and makes more copies of itself, it gradually breaks down a person’s immune system. HIV-1 is the most widespread type worldwide. It is related to viruses found in chimpanzees and gorillas living in Western Africa. The viruses may further divided into groups. The HIV-1 group M viruses predominate and are responsible for the AIDS pandemic. Group M can be further subdivided into subtypes based on genetic sequence data. Some of the subtypes are known to be more virulent or are resistant to different medications. Currently, antiretroviral therapies (ART) available for symptomatic treatment of AIDS are quite expensive and are associated with rapid emergence of drug resistance. ART is the combination of several antiretroviral medicines used to slow the rate at which HIV multiplies in the body. The objectives of this study are to select natural antiviral compounds from the medicinal plants based on review of literature and to test the effect of these antiviral compounds targeting the proteins of HIV by in-silico methods. Thirty six natural antiviral compounds were selected based on review of literature. These compounds were screened based on Lipinski Rule of Five. Out of thirty six compounds, twenty nine were found to be positive. These twenty nine compounds were tested for their affinity against four potential drug targets (GP 41, GP 120, protease and reverse transcriptase) of HIV-1. Docking was carried out using iGEMDOCK software. The docked poses were analyzed based on fitness scores. For each protein target, top five compounds showing high fitness scores were selected and their interactions with respective drug targets were analyzed by post screening analysis using Rasmol. Protease was found to be the most potential drug target of HIV-1. Quercetrin from onion and Aloin from aloe plant were found to be the most effective drug candidates for the treatment of HIV infection.

Keywords: HIV, In-silico analysis, drug targets, docking and antiviral compounds.