Table 2 Hydrogen Bonds and Hydrophobic interactions of the hit phytochemicals of Q. amara phytochemicals
From: Quassia amara bioactive compounds as a Novel DPP-IV inhibitor: an in-silico study
Compound name | Docking score (Kcal/mol) | H-BOND | Hydrophobic interacting amino acids | Other interactions |
|---|---|---|---|---|
Vitexin | − 7.47 | TYR 662, TYR 547, GLU 205, SER 209 | PHE 357, TYR 585, TYR 666, TYR 662, TYR 547, TYR 631, | Pi–Pi Stack: PHE 357 |
Quassimarin | − 7.341 | SER 209, GLU 205, TYR 547, | PHE 357, TYR 547, TYR 631, TRP 659, VAL 711, TYR 662, TYR 666 | None |
Simalikalactone D | − 7.156 | TYR 666, TYR 547, GLU 205 | PHE 357, TYR 666, TYR 662, TYR 631, TRP 659, VAL 711, VAL 656, TYR 547, | None |
Brucein D | − 6.579 | TYR 547, GLU 205. SER 209 | TYR 547, TYR 666, TYR 662, PHE 357 | None |
Quassinol | − 6.49 | TYR 666, TYR 547, GLU 206, ARG 669 | TYR 585, CYS 551, PRO 550, TYR 631, TYR 666, TYR 547, PHE 357 | None |
Alogliptin | − 3.8 | ARG 125 | VAL 711, TYR 631, TYR 666, TYR 662, TRP 659, VAL 656, TYR 547, PHE 357 | Pi–Pi stack; TYR 547 |