Table 2.

Molecular interaction analyses

		H bond Distance (Å)
Ligands	Hydrogen bonds	Between hydrogen and acceptor atom	Between donor and acceptor atom	Amino acid residues involved in Hydrophobic interactions	Docking Final intermolecular Energy (Δ G) = vdW + Hbond + desolv Energy (kcal/mol)	Inhibition Constant (Ki)	Protein
Hexaconazole	ARG 81	2.09	3.07	VAL100	−8.68	11.71	3N9Z
	ARG112	1.97	2.79	LEU 424		μM	CYP11A
	LEU 424	1.83	2.72
Aminoglutothimide	TRP 108	2	2.95	VAL 100	−7.55	9.32
	ARG 112	2.05	2.79	LEU 424		μM
	ARG 421	2.43	3.25
	GLN 422	2.42	3.31
	LEU 424	1.79	2.68
Hexaconazole	ARG 96	1.87	2.73	ALA 367	−8.59	15	4NKY
	ARG 440	2	2.58	LEU 370		μM	CYP17A1
	ILE 371	2.17	2.93	ILE 443
Abiraterone	ILE 443	3.01	3.71	ILE 443, ALA 113, 302, 367	−1.07	174.43
	GLY 444	2.31	2.85	PHE 114, VAL 482		μM
	CYS 442	2.18	2.86
Hexaconazole	THR 149	2.42	3.36	LEU 964	−8.46	16.47	1HDC
	SER 150	2.21	3.14	PHE 104		μM	Hydroxysteroid dehydrogenase
				LEU 146
				ALA 154
				TRP 157
Trilostane	THR 92	1.97	2.94	ALA 141	−9.73	167.87
	THR 185	2.89	3.56	LEU 146		μM
	GLY 183	1.17	2.61	TYR 152
	LEU 148	1.97	2.78
Hexaconazole	ARG 110	2.17	3.03	LEU 382	−8.56	13.56	6M7X
						μM	CYP11B1
Metyrapone	ARG 110	1.89	2.42	LEU 382	−7.02	22.05
	LEU 451					μM
	PHE 445
Hexaconazole	ARG 115	2.91	3.64	ILE 133 A	−8.15	32.46	3S79
				PHE 134		μM	CYP19A1
				VAL 370373
				MET 374
				PHE 430
Anastrozole	ARG 115	2.43	2.87	PHE 134	−9.25	0.742
	MET 374	1.92	2.9	VAL 370		μM
Hexaconazole	GLY 379	1.89	2.89	THR 318	−8.74	12.88	4DVQ
				PHE 443		μM	CYP11B2
				ALA 456
Metyrapone	CYS 450	2.03	2.99	VAL 129	−7.33	14.16
	LEU 451	2.03	2.73	PHE 130		μM
				LEU 451