Integrating In Silico and In Vitro Approaches to Screen the Antidiabetic Properties from Tabernaemontana divaricata (Jasmine) Flowers

Table 8

Docking interactions of different active compounds of T. divaricate.

Compound	Gold score	Gold binding fitness	RMSD	Residue	Hydrophobicity	Pka	Distance
2-phenylthiolane	0.205	29.14	78.61	LEU777	3.8		4.76
				ARG779	−4.5	12	3.84
				VAL784	4.2		4.92
				LEU846	3.8		5.09
4-(4-Methyl-2-biphenylyloxy) phthalonitrile	−6.53	37.21	69.18	LEU777	3.8		4.57
				ARG779	−4.5	12	4.7
				ASN780	−3.5		3.19
				THR782	−0.7		2.34
				VAL784	4.2		5.08
				LEU846	3.8		2.20
Cyclohexanepropanoic acid, 3-oxo-, methyl ester	−0.93	28.29	65.43	ARG779	−4.5	12	2.26
				VAL784	4.2		4.42
Cyclopropane tetradecanoic acid, 2-octyl-, methyl ester	−7.51	39.28	69.09	LEU777	3.8		5.32
				ARG779	−4.5	12	4.61
				VAL784	4.2		5.02
				LEU815	3.8		5.08
				SER848	−0.8		2.47
				TRP849	−0.9		2.64
				CYS850	2.5	9	3.74
1,6,10-Dodecatriene, 7,11-dimethyl-3-methylene-	−4.03	32.69	67.03	LEU777	3.8		5.13
				ARG779	−4.5	12	4.99
				VAL784	4.2		3.88
N-Methylallylamine	−0.16	20.00	65.88	LEU777	3.8		4.08
				ARG779	−4.5	12	3.70
				THR782	−0.7		1.52
				VAL784	4.2		4.84
Propanamide	−0.59	19.16	65.42	LEU777	3.8		2.20
				THR782	−0.7		2.86
				VAL784	4.2		5.28
1H-Tetrazol-5-amine	0.00	17.21	66.78	GLU750	−3.5	4.3	2.59
				ARG779	−4.5	12	1.85
				ASN780	−3.5		2.74
Cyclohexene, 3-ethenyl	0.14	23.83	64.50	LEU777	3.8		4.97
				ARG779	−4.5	12	3.89
				VAL784	4.2		4.35