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

Hicham Charoute; Zouhair Elkarhat; Lamiae Elkhattabi; Elmostafa El Fahime; Naoual Oukkache; Hassan Rouba; Abdelhamid Barakat

doi:10.1007/s13337-021-00751-x

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

Virusdisease. 2022 Mar;33(1):23-31. doi: 10.1007/s13337-021-00751-x. Epub 2022 Jan 21.

Authors

Hicham Charoute^{1

2}, Zouhair Elkarhat², Lamiae Elkhattabi², Elmostafa El Fahime³, Naoual Oukkache⁴, Hassan Rouba², Abdelhamid Barakat²

Affiliations

¹ Research Unit of Epidemiology, Biostatistics and Bioinformatics, 1, Place Louis Pasteur, Institut Pasteur du Maroc, 20360 Casablanca, Morocco.
² Laboratory of Genomics and Human Genetics, Institut Pasteur du Maroc, Casablanca, Morocco.
³ Molecular Biology and Functional Genomics Platform, National Center for Scientific and Technical Research, Rabat, Morocco.
⁴ Laboratory of Venoms and Toxins, Institut Pasteur du Maroc, Casablanca, Morocco.

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.

Keywords: Antivirals; COVID-19; Molecular docking; Neuropilin-1; SARS-CoV-2; Virtual screening.