TABLE 5.
Binding affinities of the identified compounds from C. gigantea and C. affinis and standards against three macromolecules, namely, DHFR, KOR, and COX-2, representing antibacterial, antidiarrheal, and peripheral analgesic activities, respectively.
| Compound code | Compound name | Molecular formula | Molecular weight (g/mol) | Binding affinities (kcal/mol) | ||
|---|---|---|---|---|---|---|
| Antibacterial | Antidiarrheal | Analgesic | ||||
| DHFR (4M6J) | KOR (6VI4) | COX-2 (1CX2) | ||||
| C1/C4 | Penduletin | C18H16O7 | 344.3 | −7.9 | −7.7 | −7 |
| C2a | α-Amyrin | C30H50O | 426.7 | −8.8 | −9.4 | −5.3 |
| C2b | β-Amyrin | C30H50O | 426.7 | −8.8 | −10.5 | −8.7 |
| C3 | Monoglyceride of stearic acid | C21H42O4 | 358.6 | −5.4 | −6.3 | −7 |
| C5 | 7,8-(3″,3″-Dimethyl-pyrano)-4′-hydroxy flavonol | C20H16O5 | 336.34 | −9.1 | −9.7 | −7.2 |
| C6 | 4′,7,8-Trihydroxy flavonol | C15H10O6 | 286.24 | −8.1 | −8 | −7.3 |
| Standards | Ciprofloxacin | 331.34 | −8.1 | — | — | |
| Loperamide | 477 | — | −9.1 | — | ||
| Diclofenac sodium | 318.1 | — | — | −7.8 | ||