Table 4.
Molecular docking results of 3QP1 protein of C. violaceum against compounds identified from the three (3) plant extracts.
| Compound | Glide energy | Docking score | Amino acid residue interaction |
|---|---|---|---|
| Sorbitol | -10.684 | -7.049 | ILE153; SER155; LEU100; ILE99; TYR80; ASP97; TYR88; LEU85; TRP84 |
| Guanosine | -29.019 | -6.634 | ALA59; LEU57; ILE153; SER155; VAL75; LEU72; ASP97; ILE99; LEU100; MET89; TYR88; TYR80; LEU85; TRP84 |
| 1,2-Benzenedicarboxylic acid | -39.046 | -6.225 | VAL75; LEU72; ALA59; LEU57; SER155; ILE153; LEU100; ILE99; ASP97; TRP84; LEU85; TYR88; MET89 |
| 2-(3,3-Dimethylbicyclohept-2-ylidene) ethanol | -33.950 | -6.126 | VAL75; LEU72; ALA59; LEU57; ALA94; ASP97; ILE99; LEU100; TYR88; LEU85; TRP84 |
| (E)-5,8-Megastigmadien-4-one | -7.838 | -5.714 | LEU72; VAL75; ALA94; ASP97; ILE99; LEU100; MET89; TYR88; LEU85; TRP84 |
| 2,3-Dihydro-3,5-dihydroxy-6-methyl-4h-pyran-4-one | -23.486 | -5.021 | ILE153; SER155; LEU100; ILE99; ASP97; TYR88; LEU85; TRP84 |
| 1,4-Dimethyl-2-ethylbenzene | -11.094 | -5.047 | ILE153; SER155; ILE99; ASP97; TRP84; LEU85; TRP88 |
| Cyclohexanol | -4.231 | -4.341 | ILE99; ASP97 |
| Neophytadiene | -8.836 | -4.267 | TYR80; ASN77; VAL75; LEU72; LEU57; ALA59; LEU100; ILE99; ASP97; ILE153; SER155; ALA57; TRP84; LEU85; TRP88; MET89 |
| 2,4-Heptadiene | -3.207 | -4.149 | ALA157; SER157; TYR88; LEU85; TRP84; ASP97; ILE99; LEU100 |
| Trimethyl(2-methylbutoxy) | -4.339 | -3.824 | ILE153; SER155; ALA157; ASP97; ILE99; LEU100 |
| Pentanoic acid | -2.920 | -3.468 | ILE153; SER155; LEU100; ILE99; ASP97; TYR88; LEU85; TRP84 |
| Tetradecane | -3.345 | -2.820 | LEU57; ALA59; LEU72; VAL75; TRP84; LEU85; TRP88; MET89; ALA94; ASP97; ILE99; LEU100; ILE153; SER155; ALA57 |
| Butyric acid | -2.803 | -3.923 | ILE99; ASP97 |
| Quercetin (positive control) | -25.683 | -10.611 | ILE153; SER155; LEU100; ILE99; ASP97; TRP84; LEU85; TRP80; TRP88 |