Table 7.
Summary of the Bioactive Compounds with Their Respective Receptors
| No. | Protein | Compound | Binding Energy (Kcal/Mol) | Inhibition constant (Ki) (mM) |
No. of H-bonds | Amino Acid involved in interaction |
|---|---|---|---|---|---|---|
| 1 | Cytochrome 2C9 P450 inhibitor (5A5J) | Caryophyllene oxide | -6.82 | 10.05 | 1 | Ile205(A), Leu208(A), Glu300(A), Thr304(A), Leu361(A), Phe476(A) |
| 2 | α-7 nicotinic receptor (3SQ9) | α-pinene | -5.48 | 96.32 | 0 | Arg4(B), Lys8(B), Tyr14(A), Asn15(A), Val18(A), Tyr62(A) |
| 3 | Mitogen-activated protein kinase 6 (6DTL) | D-limonene | -5.59 | 79.87 | 0 | Lys191(A), Tyr229(A), Arg230(A), Leu234(A), Ile245(A) |