Table 1. Interacting Residues Involved in Interactions of CYP’s Enzymes and Potential Inhibitors^a.

enzyme	inhibitor	H-bonds	hydrophobic	π-cation	π–π stacking	salt bridges	XP GScore(kcal/mol)	ΔGbind(kcal/mol)
CYP2D6	RTZ		LEU110, PHE120, ALA209, LEU213, GLN244, PHE247, ILE297, ALA300, VAL308, PHE483, LEU484			GLU216, ASP301	–7.07	–72.57
	M30		LEU213, GLU216, THR309, VAL370, VAL374				–6.20	–73.78
	M35	SER304	PHE120, ASP301, ALA305, THR309, VAL370, VAL374				–6.02	–65.40
	M37		PHE120, LEU213, VAL374, PHE483				–7.27	–85.15
	M38		PHE120, LEU213, VAL374, PHE483				–7.48	–83.12
	M39	GLN244	PHE120, GLN244, ALA300			ASP301	–7.12	–67.86
	M44	SER304	PHE120, LEU213, GLU216, VAL374, PHE483				–6.69	–64.36
CYP3A4	RIT	SER119, ARG372, LEU483	PHE57, ARG106, PHE108, ILE120, LEU210, PHE213, PHE215, THR224, PHE241, ILE301, PHE304, ILE369, LEU373		PHE213		–10.03	–62.42
	M33	SER119, THR309	ILE120, PHE241, ILE301				–6.94	–60.45
	M38	THR309	PHE108	ARG105			–6.49	–70.96
	M39		ILE301, PHE304				–6.93	–65.95
	M40	ILE369, MET371, ARG372, LEU483	ILE369, LEU482				–8.81	–66.66
	M41	ILE369, MET371, ARG372, GLY481, LEU483	PHE304, ILE369, LEU482				–8.34	–73.48
	M42	THR309, ILE369, LEU483	ILE369, LEU482				–10.15	–65.89

^aThioridazine (RTZ) and ritonavir (RIT) were taken as control inhibitors. The interactions analysis was performed using online web tool protein-ligand interaction profiler (PLIP). M30: piperidine, 1-(5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl)-; M33: N-formylannonaine; M35: dasycarpidan-1-methanol, acetate (ester); M37: berberine; M38: jatrorrhizine; M39: luteanine; M40: (±)-corydine; M41: (+)-magnoflorine iodide; M42:7-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium; M44: rotundine.