GC-MS Analysis and Inhibitory Evaluation of Terminalia catappa Leaf Extracts on Major Enzymes Linked to Diabetes

Table 4

Virtual screening results of identified ligand on α-amylase using iGEMDOCK.

S. no	Compound	(kcal/mol)
		TE	VdW	Hbond	Elec
1	[1,1-Bicyclopropyl]-2-octanoicacid, 2-hexyl-, methyl ester-	−71.55	−71.55	0.00	0.00
2	1,2,3-Benzenetriol	−62.38	−47.42	−14.96	0.00
3	Ethyl-α-D-glucopyranoside	−78.11	−55.12	−22.99	0.00
4	Hexadecanoic acid, ethyl ester	−65.40	−60.40	−5.00	0.00
5	n-Hexadecanoic acid	−65.71	−45.93	−16.41	−3.37
6	Oleic acid	−71.75	−51.69	−16.66	−3.41
7	Phytol acetate	−67.32	−66.64	−0.68	0.00
8	Phytol	−64.40	−53.90	−10.50	0.00
9	Vitamin E	−82.91	−76.90	−6.01	0.00
10	9,12-Octadecadienoic acid (Z,Z)-	−68.67	−59.76	−7.33	−1.61
11	9-Oxabicyclo[3.3.1]nonane-2,6-diol	−62.20	−37.56	−24.64	0.00
12	17-Octadecynoic acid	−74.92	−66.04	−9.25	0.37
13	Acarbose	−126.81	−64.99	−61.83	0.00

TE: total energy; VdW: van der Waals bond; Hbond: hydrogen bond; Elec: electrostatic bond.