Computational screening of potential drugs against COVID-19 disease: the Neuropilin-1 receptor as molecular target.

Abstract

The transmembrane receptor Neuropilin-1 (NRP-1) was reported to serve as a host cell entry factor for the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), the causal agent of COVID-19 disease. Therefore, molecular compounds interfering with SARS-CoV-2 binding to NRP-1 seem to be potential candidates as new antiviral drugs. In this study, NRP-1 receptor was targeted using a library of 1167 compounds previously analyzed in COVID-19 related studies. The results show the effectiveness of Nafamostat, Y96, Selinexor, Ebastine and UGS, in binding to NRP-1 receptor, with docking scores lower than - 8.2 kcal/mol. These molecules interact with NRP-1 receptor key residues, which makes them promising drugs to pursue further biological assays to explore their potential use in the treatment of COVID-19.

Supplementary Information:

The online version contains supplementary material available at 10.1007/s13337-021-00751-x.

• Authors: Hicham Charoute, Zouhair Elkarhat, Lamiae Elkhattabi, Elmostafa El Fahime, Naoual Oukkache, Hassan Rouba, Abdelhamid Barakat
• Journal: Virusdisease (Virusdisease) Vol. 33 Issue 1 Pg. 23-31 (Mar 2022) ISSN: 2347-3584 [Print] India
• PMID: 35079600 (Publication Type: Journal Article)
• Copyright: © The Author(s), under exclusive licence to Indian Virological Society 2021.