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Table 2 Summary of bond formation between ligands and enzymes

From: Evaluation of the inhibitory potentials of selected compounds from Costus spicatus (Jacq.) rhizome towards enzymes associated with insulin resistance in polycystic ovarian syndrome: an in silico study

 

Compounds

Binding affinity (Kcal/mol)

PEPCK

α-amylase

β-glucosidase

Fructose-1,6, biphosphatase

R

Metformin

H-bond

Thr291, Asp310, Phe333

Non-H-bond

Asp310, Asp311

H-bond

Pro332, Gly334, Arg398.

Non-H-bond

Asp402

H-bond

Gln17, Glu165, Phe225, Tyr309

Non-H-bond

Glu373, Trp417, Glu424, Trp425

H-bond

Glu98, Asp118. Leu120, Asp121, Glu280

Non-H-bond

Asp74, Glu97, Glu98

1

d-Lyxo-d-manno-nononic-1,4-lactone

H-bond

His264, Thr291, Asp311, Val335

H-bond

Arg267, Asn301, Gly309

H-bond

Glu165, Tyr309, Glu345, Glu373, Trp425, Gln427

H-bond

Glu97, Leu120, Ser123, Ser124, Tyr244, Gly246

2

Oleic acid

Non-H-bond

Val335, Pro337, Pro398, Pro402

Non-H-bond

Trp59, Tyr62, Ala106, Leu165

Non-H-bond

Val168, Met172, Phe225, Ile332, Tyr309, Trp345, Trp417

Non-H-bond

Leu56, Lys72, Leu73, Ile126

3

Cyclohexane,1,1′-(2-methyl-1,3 propanediyl)bis-

Non-H-bond

Trp516, Phe517, Phe525

Non-H-bond

Trp59, Tyr62

Non-H-bond

Val171, Val227, Leu229, His250, Ala246, Phe334, Leu253, Leu327

Non-H-bond

Tyr264, Pro265