Table 3.

Stability analyses of hexaconazole with different key enzymes involved in the steps of steroidal hormone synthesis in comparison with FDA approved inhibitor of respective enzymes

SN	Enzyme substrate complex	RMSD (nm)	RMSF (nm)	RG	SASA (nm2)	Interaction energy (kj/mol)
				(nm)
1	CYP11A–hexaconazole	0.05 ± 0.01	0.23 ± 0.01	2.28 ± 0.01	5.8 ± 0.1	−142.95
	CYP11A–aminoglutethimide	0.05 ± 0.01	0.23 ± 0.01	2.28 ± 0.01	4.9 ± 0.1	−111.86
2	CYP17A1–hexaconazole	0.05 ± 0.15	0.23 ± 0.01	2.23 ± 0.02	5.8 ± 0.1	−155.14
	CYP17A1–abiraterone	0.05 ± 0.15	0.23 ± 0.01	2.23 ± 0.02	6.9 ± 0.9	−209.89
3	Hydroxysteroid dehydrogenase–hexaconazole	0.05 ± 0.15	0.1 ± 0.01	1.8 ± 0.01	5.8 ± 0.8	−149.04
	Hydroxysteroid dehydrogenase–trilostane	0.05 ± 0.15	0.1 ± 0.01	1.8 ± 0.01
4	CYP11B1–hexaconazole	0.05 ± 0.01	0.1 ± 0.01	2.22 ± 0.02	5.8 ± 0.1	−178.59
	CYP11B1–metyrapone	0.05 ± 0.01	0.1 ± 0.01	2.22 ± 0.02	4.6 ± 0.6	−179.23
5	CYP19A1–hexaconazole	0.06 ± 0.02	0.2 ± 0.1	2.23 ± 0.01	5.8 ± 0.81	−14.21
	CYP19A1–anastrozole	0.06 ± 0.02	0.2 ± 0.1	2.24 ± 0.01	5.8 ± 0.41	−198.04
6	CYP11B2–hexaconazole	0.06 ± 0.05	0.2 ± 0.1	2.25 ± 0.01	5.6 ± 0.60	−152.25
	CYP11B2–metyrapone	0.06 ± 0.05	0.2 ± 0.1	2.25 ± 0.01	4.8 ± 0.60	−14.23