| Riassunto: | 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.
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