Table 7.
Molecular modeling and interaction profiles of identified compounds and DNA.
| Ligand | Standard Precision Docking Score | XP Docking Score | Interacting Residues |
|---|---|---|---|
| Dimethyl silanediol | −4.624 | −4.224 | DA (B: 17), DC (A: 9) |
| Catechol | −4.900 | −4.093 | DG (A: 10) |
| Diethyl Phthalate | −5.201 | −1.928 | DG (A: 10), DG (B: 16) |
| Caffeine | −6.282 | −2.065 | - |
| l-(+)-Ascorbic acid 2,6-dihexadecanoate | −1.972 | 4.987 | DC (A: 9) |
| Stigmasterol | −2.339 | −0.663 | DG (A: 12) |
| Cholesta-4,6-dien-3beta-ol | −3.918 | 1.045 | DG (A: 10) |
| Stigmastan-3,5-diene | −2.683 | 1.704 | - |
| Quinacrine (standard) | −8.130 | −8.983 | DA (B: 17) |
A = A-strand, B = B-strand, DA = deoxyadenosine, DG = deoxyguanosine, DC = deoxycytidine.