Abstract
This study targeted MPXV (mpox virus) virulence factor (MPXV_VF) for anti-mpox drug discovery using Strychnos nux-vomicaphytochemicals. Molecular docking showed stronger binding energy of phytochemicals (−7.1–−6.1 kcal/mol) compared to brincidofovir (−5.2–−4.9 kcal/mol). Molecular dynamics simulations authenticated the conformational stability of MPXV_VF-VCN complex. The most potent to inhibit MPXV_VF was VCN that exhibited favourable ADMET profiles comparable to brincidofovir. The metadynamics as a function of distance of Arg85Cα with VCN-C18, and phi Arg85 showed two deepest free energy basins (−129.144 and −109.250 kJ/mol) relative to unbound state. Thus, VCN could be used as main-stream drug candidate for mpox treatment.
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