Research Article
Chromatography Based Metabolomics and In Silico Screening of Gymnema sylvestre Leaf Extract for Its Antidiabetic Potential
Table 3
Docking summary of major abundant analysed metabolites with different proteins associated with diabetes.
| | Major metabolites | Parameters | P-1 | P-2 | P-3 | P-4 | P-5 | P-6 | P-7 | P-8 | P-9 |
| | Deacylgymnemic acid | Free energy (kcal/mol) | -6.53 | 59.4 | -13.17 | -9.22 | 27.07 | -8.83 | -11.08 | -5.57 | 31.67 | | Interact Surface | 599.5 | 614.3 | 963.6 | 859.5 | 778.9 | 1079.2 | 1032.1 | 669.8 | 698.1 | | Intermolecular Energy (kcal/mol) | -7.94 | 59.1 | -13.97 | -10.36 | 26.35 | -8.94 | -11.77 | -6.96 | 19.28 |
| | Gymnemagenin | Free energy (kcal/mol) | -8.49 | -2.56 | 59.4 | -10.85 | 19.98 | -8.91 | -10.81 | -7.59 | -8.39 | | Interact Surface | 593.8 | 646.1 | 614.3 | 733.8 | 481.6 | 626.8 | 689.5 | 558.3 | 501.2 | | Intermolecular Energy (kcal/mol) | -8.79 | -2.86 | 59.1 | -11.15 | +19.69 | -9.21 | -11.11 | -7.89 | -8.69 |
| | Gymnemic acid | Free energy (kcal/mol) | -7.78 | -4.29 | -9.89 | -16.59 | -12.49 | -9.44 | -13.92 | -7.97 | -3.77 | | Interact Surface | 582.2 | 718.1 | 559.8 | 824.1 | 596.3 | 977.7 | 819.5 | 633.3 | 594.3 | | Intermolecular Energy (kcal/mol) | -9.74 | -4.15 | -9.06 | -17.85 | -14.13 | -11.47 | -15.94 | -9.6 | -2.61 |
| | Quercetin | Free energy (kcal/mol) | -5.6 | -3.76 | -7.46 | -7.77 | -7.18 | -6.08 | -8.82 | -7.40 | -6.28 | | Interact Surface | 562.5 | 602.1 | 613.0 | 662.4 | 630.2 | 520.6 | 734.0 | 644.6 | 624.4 | | Intermolecular Energy (kcal/mol) | -5.9 | -4.06 | -7.76 | -8.07 | -7.48 | -6.38 | -9.12 | -7.70 | -6.58 |
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P-1: DPP4; P-2: glutamine--fructose-6-phosphate transaminase; P-3: AMP-activated protein kinase; P-4: GLUT 2; P-5: SCD1; P-6: GLUT 4; P-7: sulfonylurea receptor; P-8: 11-beta hydroxysteroid dehydrogenase type 1; P-9: sodium/potassium/calcium exchanger.
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