Therapeutic Promises of Plant Metabolites against Monkeypox Virus: An In Silico Study

Table 1

Docking result and the binding site of our top ranked plant-derived metabolites against monkeypox profilin-like protein (including tecovirimat, the control used in the study).

Macromolecules	Ligands	Global energy (kcal/mol)	HdocK docking score	Score	Area	ACE	Binding site
Profilin-like protein (4qwo)	Curcumin	−37.43	−175.62	4394	488.50	−9.18	Arg119a, Arg115a, Glu83b, Arg114b, Tyr118a, Thr71b, Ala81b, Arg115b, Arg119b
	Gedunin	−34.89	−176.00	5432	608.40	1.26	Asp10b, Asn14b, Asn78a, Thr120b, Lys16b, Arg129a
	Piperine	−34.58	−141.14	3812	463.60	−9.82	Arg119a, Tyr118a, Arg115b, Tyr118b, Arg119b
	Coumadin	−34.14	−161.58	3748	446.90	−9.21	Arg119a, Tyr118a, Arg122b, Arg115a, Arg119b
	Tecovirimat (control)	−20.41	−140.38	4162	469.00	1.79	Asp116a, Thr120a, Arg119a, Asn 78b, Arg129b, His100b