Computational investigation reveals amentoflavone as a promising inhibitory candidate against virion core protein E11L of monkeypox viruses associated with the recent outbreaks

Abstract

In the pandemic era of COVID-19, the recent global outbreak of monkeypox virus (MPXV) infections has challenged and is a threat to public health. Infection cases have been reported from various countries such as North Africa, Middle East, Australia, Americas and Europe. We investigated the inhibitory potential of 755 phytocompounds from Indian medicinal plants against the wild-type and mutated (Monkeypox/PT0006/2022, ON585033) MPXV core protein E11L in the current study. We employed a robust computational approach that included molecular docking, drug-likeness assessment, and molecular dynamics simulations to evaluate the therapeutic potential of these phytocompounds. The study included amentoflavone, agathisflavone, ochnaflavone, parephyllin-B, and kudzu isoflavone B as phytocompounds with promising inhibitory potential against MPXV core protein E11L. The computational analyses revealed amentoflavone is the most potent inhibitory candidate. Our findings generate scopes to endorse the inhibitory potential of these phytocompounds through in vitro and in vivo studies that could be used to develop therapeutics against monkeypox virus infections.