Estudios bioinformáticos de la enzima convertidora de angiotensina en humanos (hACE2) para el desarrollo de posibles inhibidores contra el SARS-CoV-2

Abstract

The bioinformatic studies carried out on human angiotensin converting enzyme 2 (hACE2) for the development of possible inhibitors against the SARS-CoV-2 virus, were mainly joint molecular docking. Docking was mainly based on detect interactions between ligands belonging to three libraries. The libraries used were three, CASPeR, ChemBridge and Pathogen Box. From each library, a group of compounds were chosen for docking. From the CASPeR library, the compounds named Drug (3517 ligands) were chosen from the ChemBridge compound library the Fragment Library (10064 ligands) were chosen. Finally, the Pathogen Box compounds (400 ligands), belonging to Medicine for Malaria Venture. The purpose of the present study was to determine the compounds (ligands) that have the potential to be inhibitors of the hACE2 receptor. After analyzing the results by means of binding affinity and intermolecular interactions, 15 ligands with the best interaction were found in the enzyme-ligand complex. These ligands have the potential to be inhibitors of an active site zone, when docking in the amino acids Lysine-31 (Lys-31), Glutamate-35 (Glu-35), Aspartate-38 (Asp-38) and Lysine- 353 (Lys-353). The present study is important since, having carried out docking studies with different ligands, it was possible to obtain those with the best interaction. The results obtained can be used to carry out in vitro and in vivo studies with the virus.