Exploring the Therapeutic Ability of Fenugreek against Type 2 Diabetes and Breast Cancer Employing Molecular Docking and Molecular Dynamics Simulations

Table 5

The molecular interactions between the compounds and the protein.

S.no	Compound	Ligand Atom	Amino acid	Amino acid atom	Bond length Å	Hydrophobic interactions
1	canagliflozin	F2	Cys215	HG	2.6	Lys120,Lys116, Ser216,Gly218, Ile219,Gly220, Ala217,Gln262
		F2	Arg221	HN	2.1
		F2	Arg221	HE	2.1
2	galactomannan	O9	Lys120	HZ2	1.7	Tyr46,Lys116, Phe182,Gly183, Cys215,Ser216, Gly218,Ile219, Gly220
		O3	Lys120	HZ1	2.0
		H66	Asp181	OD1	2.3
		H64	Asp181	OD1	1.9
		O14	Arg221	HN	2.4
		O16	Ser216	HN	2.4
		H62	Gln262	OE1	2.1
		O13	Gln266	HE22	2.4