Diseño computacional (in silico) de un péptido que neutraliza la proteína GP120 del VIH-1

Abstract

The human immunodeficiency virus (HIV) is a public health problem for many years, according to data from 2021 by WHO, 34.8 million people live with HIV, also about 40.1 million people have died from the virus, since weakening the immune system gives entry to opportunistic infections or diseases, which is why it is important to design new drugs that inhibit the entry of HIV or decrease its level in blood, however, the virus mutates rapidly and the availability of antiretrovirals is not the best. This research aims to design in silico peptides that can inhibit the interaction of Gp120 (glycoprotein that envelopes the virus) and CD4 (T lymphocytes), given the "Phe43" cavity between them. A literature review was carried out on the amino acid sequence of the binding site and the drugs that are in the final phase of study or on the market, the following software was used for the design: Chemdraw to draw the structures, Avogadro for optimization, Autodock vina to determine the affinity energy between the protein and the ligand and the interactions, PreADMET for the pharmacokinetic and pharmacodynamic properties. Six promising peptide candidates with affinity energy equal to or greater than -9.2 Kcal/mol were obtained to neutralize HIV Gp120.