Table 1.
The molecular docking profile of bromobenzofuran-oxadiazoles BF1–BF9 against Pks13.
| Compounds | Binding Affinities | Interacting Residues of Pks13 | Interaction Types |
|---|---|---|---|
| BF1 | −12.93 kcal/mol | ILE1643, TYR1663, HIS1632, HIS1699, ALA1667, TYR1674, | Carbon-Hydrogen Bond, Van der Waals, Pi-Pi T-Shaped, Pi-Alkyl, and Alkyl. |
| BF2 | −12.71 kcal/mol | ASN1640, ILE1643, TYR1637, TYR1663, HIS1632, ALA1667, TYR1674, PHE1670 | C-Hydrogen Bond, Van der Waals, Pi-Pi T-Shaped, Pi-Pi Stacked, and Alkyl. |
| BF3 | −14.23 kcal/mol | VAL1537, ALA1561, PHE1637, ARG1641, ILE1643, TYR1663, HIS1664, ALA1667, PHE1670, TYR1674, HIS1699 | Conventional H-bond, C-Hydrogen Bond, Van der Waals, Pi-Pi T-Shaped, Pi-Alkyl, Pi-Lone pair, Pi-Sulfur, Pi-Sigma, and Pi-Pi Stacked |
| BF4 | −14.82 kcal/mol | VAL1537, SER1533, ALA1561, VAL1537, TYR1674, ILE1643, PHE1670, ALA1667 | Conventional H-bond, C-Hydrogen Bond, Van der Waals, Pi-Pi T-Shaped, Pi-Alkyl, Pi-Lone pair, Pi-Sulfur, Pi-Sigma, and Pi-Pi Stacked |
| BF5 | −12.31 kcal/mol | ALA1561, TYR1663, ILE1643, HIS1664, TYR1674, ALA1667 | C-Hydrogen Bond, Van der Waals, Pi-Pi T-Shaped, Pi-Alkyl, Pi-Lone pair, and Alkyl. |
| BF6 | −11.89 kcal/mol | SER1533, ALA1667, ALA1561, TYR1663, ILE1643, HIS1664, GLN1633, TYR1674 | Conventional H-bond, C-Hydrogen Bond, Van der Waals, Pi-Pi T-Shaped, Pi-Alkyl, Pi-Lone pair, Halogen, and Alkyl. |
| BF7 | −12.23 kcal/mol | HIS1632, TYR1637, ILE1643, TYR1663, ALA1667, PHE1670, TYR1674 | Carbon-Hydrogen Bond, Van der Waals, Pi-Pi Stacked, Pi-Alkyl, and Alkyl. |
| BF8 | −14.11 kcal/mol | VAL1537, ALA1561, TYR1663, ASN1640, ILE1643, PHE1670, ARG1641, ASP1644, HIS1664 | Conventional H-bond, C-Hydrogen Bond, Van der Waals, Pi-Pi T-Shaped, Pi-Alkyl, Pi-Lone pair, Amide-Pi Stacked |
| BF9 | −13.44 kcal/mol | ILE1643, ALA1667, PHE1670, VAL1562, HIS1699, TYR1674, TYR1637 | Conventional H-bond, C-Hydrogen Bond, Van der Waals, Pi-Pi T-Shaped, Pi-Pi Stacked, Pi-Alkyl, and Alkyl |
| TAM-16 (Standard) | −14.61 kcal/mol | SER1533, GLN1633, ASN1640, ASP1644, ILE1643, TYR1663, ALA1667, PHE1670, TYR1674 | Conventional H-bond, C-Hydrogen Bond, Van der Waals, Pi-Pi Stacked, Pi-Alkyl, Amide Pi-Stacked, Pi-Sigma, and Alkyl |