Table 3 Molecular interactions of DPP-4 enzyme with detected compounds by LC–MS, present in ethanolic fruit extract of Withania coagulans (Stocks) Dunal
S. no | Ligand | Binding energy (Kcal/mol) | No. of H-bonds | Bond length (Å) | Interacting residues |
|---|---|---|---|---|---|
Positive control | |||||
1 | Sitagliptin | − 8.9 | 2 | 3.3, 2.2 | Glu205, Ser630 |
Phytoconstituents | |||||
2 | Withanolide D | − 9.2 | 1 | 2.1 | Val207 |
3 | Sitoindoside IX | − 9.8 | 4 | 2.4, 3.3, (3.2, 3.3) | Glu205, His740, Tyr547 |
4 | Withanoside IV | Conformer generation is disallowed as too many atoms | |||
5 | Withanone | − 7.9 | 4 | (3.3, 3.4), 1.4, 2.3 | Arg125, Tyr662, Val656 |
6 | Withanolide B | − 9.5 | 2 | 3.1, 1.4 | Tyr547, His740 |
7 | Withaferine A | − 8.1 | 2 | 2.1, 2.4 | Ser209 |
8 | Withasomnine | − 6.6 | 1 | 2.5 | Glu206 |
9 | Withangulatin A | − 8.8 | 8 | 3.2, (3.2, 3.6), (3.2, 3.3) (3.2, 3.3), 3.2 | Ser209, Arg125, Glu205, Glu206, Tyr662 |
10 | Withacoagulin H | − 8.9 | 1 | 2.4, 2.9, 2.1, 2.3, 1.6 | Glu206, Ser209, Tyr547, Glu205, Asp663 |
11 | Withanolide E | − 7.6 | 4 | 2.8, 3.4, 3.4, 3.2 | Glu206, Ser209, Asn710, His740 |