Therapeutic potential of cyanobacterial protein cyanovirin against monkeypox virus: an in‐silico analysis

Abstract

Recent global outbreak of monkeypox virus (MPXV) infections has challenged global public health. Infection cases have been reported from various countries such as North Africa, Middle East, Australia, the Americas, and Europe. Monkeypox

virus is zoonotic in the genus Orthopoxvirus that can infect animals as well as human beings. The apprehensions over avail- able therapeutics and vaccines necessitates an immediate need for exploring effective antivirals targeted specifically against

MPXV infections. Our study employs extensive molecular docking and molecular dynamics simulations to explore the therapeutic potential of cyanobacterial proteins targeted against envelope proteins of MPXV. AutoDock tools were used to prepare the proteins under study. Molecular docking was executed using PATCHDOCK server. High-score compound was then confirmed using the molecular dynamics simulation for 120 ns using GROMACS ver. 2019 with GROMOS96 43a1 force field parameters. PRODIGY HADDOCK server was used to calculate the binding energies. Dimplot software were used to analyze the protein–protein complexes with lowest binding score and the interactive residues were studied using Ligplot. Our data establish cyanovirin as a promising inhibitor of MPXV envelope proteins A26, A27, D8L, and H3, and generates scope for future in vitro and in vivo studies towards therapeutic development.