Table 1.

Molecular docking analysis of antiviral compounds against Nsp9 replicase (6W4B) of SARS-CoV-2.

Protein	Compound	Binding Energy (Kcal/mol)	Amino acid residues
Nsp9 replicase	Conivaptan	−8.4	CYS74, LEU107, LEU113, ALA108, LEU5, ASN34, ASN96, LEU98, PHE41, THR36, ALA9, LEU104, VAL8, VAL42, ASN99, SER6
	Telmisatan	−8.1	ARG100, LEU98, PHE9, MET102, PHE41, ASN34, THR36, LEU113, LEU107, ALA108, VAL8, PRO7, LEU104, PHE76, LEU5, GLU4, SER6, CYS74, PHE91
	Phaitanthrin D	−7.9	PHE76, CYS74, LEU89, LEU104, LEU107, GLY105, MET102, SER6, VAL8, PRO7, ALA108, LEU113
	Phytosterols	−7.8	PHE41, THR36, ASN34, ASN99, SER6, VAL8, LEU5, CYS74, PHE76, LEU89, LEU104, MET102, LEU113, ALA108, LEU107,
	Withanolide R	−7.8	PHE76, CYS74, LEU89, PHE91, VAL103, MET102, ASN99, GLN105, LEU104, LEU107, PHE41, ASN34, THR36, LEU113, LEU5, VAL8, ALA108
	Withanolide G	−7.7	ASN96, ASN99, MET102, LEU98, LEU104, ALA108, PHE41, ASN34, VAL8, LEU113, LEU5, CYS74, THR36, SER6
	17-alpha-hydroxywithanolide D	−7.7	GLU4, PHE76, LEU5, SER6, PRO7, LEU113, LEU107, ALA108, LEU104, VAL8, ALA9, MET102, ASN34, LEU98, ALA99, PHE41
	Stigmasta-5, 22-dien-3-ol	−7.7	PHE41, ASN96, ASN99, ASN34, VAL8, LEU5, LEU113, PHE76, LEU107, LEU89, CYS74, ALA108, MET102, SER6
	Gedunin	−7.6	THR36, ASN34, LEU113, VAL8, ALA108, SER6, LEU5, GLU4, CYS74, LEU107, MET102, ASN99, LEU98, LEU104
	Ciclesonide	−7.5	LEU113, SER6, LEU5, GLU4, ASN3, CYS7, VAL8, THR36, THR35, ASN34, ALA108, PHE41, MET102, ASN99, LEU98, PHE91, ASN100,
	Ezetimibe	−7.5	ASN34, MET102, LEU104, PHE91, GLY105, ASN3, CYS74, LEU89, PHE76, SER6, LEU113, PRO7, VAL8, ALA108, ALA9,
	Meldenin	−7.5	ASN99, MET102, PHE41, THR36, SER6, VAL8, LEU113, LEU107, ALA108, THR35, LEU5
	Magnolol	−7.4	MET102, GLY105, ARG100, LEU104, LEU107, ALA108, PHE91, LEU89, CYS74, PHE76, SER6, LEU113, VAL8, PRO7
	Pioglitazone	−7.4	MET102, ASN99, ASN34, ALA108, LEU104, LEU107, LEU113, LEU85, VAL8, THR36, PHE41, THR35, SER6,
	Gloriosine	−7.4	LYS102, PHE103, VAL104, ARG105, ILE106, GLN107, GLN110, PHE294, PHE8, ASN151, TYR154, ASP153