Table 4 Detailed molecular docking results of ornidazole interactions with distinct DNA molecules: analysis of binding free energy, inhibition constant and specific nucleotide contacts within defined DNA sequences.
Target molecules | DNA sequence | Free energy of binding | Inhibition constant | Interacting nucleic acids (Chain: nucleotide) |
|---|---|---|---|---|
B-DNA Dodecamer (1BNA) | 5′-CGCGAATTCGCG-3′ | − 5.42 | 107.07 | A: G10, A: C11 B: G16 |
B-DNA Dodecamer D (195D) | 5′-CGCGTTAACGCG-3′ | − 4.68 | 369.12 | A: G10, A: C11 B: G16, B: T17 |
DNA (1CP8) | 5′-TTGGCCAA-3′ | − 5.15 | 169.02 | A: G3, A: G4 B: A7 |
