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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