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Table 3 Molecular interactions of DPP-4 enzyme with detected compounds by LC–MS, present in ethanolic fruit extract of Withania coagulans (Stocks) Dunal

From: Improvements in HOMA indices and pancreatic endocrinal tissues in type 2-diabetic rats by DPP-4 inhibition and antioxidant potential of an ethanol fruit extract of Withania coagulans

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