Table 8.
molecular docking interaction in some complexes
| Complex | Binding affinity (kcal/mol) | Amino acid | Bond type | Interaction | Distance(A0) |
|---|---|---|---|---|---|
| 27 | −9.1 | LYS82 | Hydrogen Bond | Hydrogen Bond Interaction | 2.76853 |
| LEU59 | Hydrogen Bond | Hydrogen Bond Interaction | 2.08894 | ||
| LYS82 | Electrostatic | Pi-Cation | 4.57869 | ||
| GLU101 | Electrostatic | Pi-Anion | 4.83015 | ||
| ASP194 | Electrostatic | Pi-Anion | 3.54145 | ||
| PHE64 |
Hydrogen Bond |
Pi-Donor Hydrogen Bond | 2.84892 | ||
| LEU59 | Hydrophobic | Pi-Sigma | 3.8345 | ||
| LEU59 | Hydrophobic | Pi-Sigma | 3.93488 | ||
| GLY62 | Hydrophobic | Amide-Pi Stacked | 3.80969 | ||
| LEU59 | Hydrophobic | Alkyl | 4.89515 | ||
| LEU132 | Hydrophobic | Alkyl | 4.61692 | ||
| ARG136 | Hydrophobic | Pi-Alkyl | 4.58314 | ||
| ALA65 | Hydrophobic | Pi-Alkyl | 4.75156 | ||
| 24 | −8.8 | ARG136 | Hydrogen Bond | Conventional Hydrogen Bond | 2.60978 |
| ASP194 | Hydrogen Bond | Conventional Hydrogen Bond | 1.99045 | ||
| LYS82 | Electrostatic | Pi-Cation | 3.69094 | ||
| GLU101 | Electrostatic | Pi-Anion | 4.16479 | ||
| CYS67 | Others | Pi-Sulfur | 4.37876 | ||
| PHE64 | Hydrophobic | Pi-Pi T-shaped | 5.25545 | ||
| LEU89 | Hydrophobic | Alkyl | 4.82227 | ||
| MET98 | Hydrophobic | Alkyl | 4.1282 | ||
| PHE64 | Hydrophobic | Pi-Alkyl | 4.85386 | ||
| CYS67 | Hydrophobic | Pi-Alkyl | 5.47383 | ||
| ALA65 | Hydrophobic | Pi-Alkyl | 5.17103 | ||
| MET98 | Hydrophobic | Pi-Alkyl | 5.26908 | ||
| ALA80 | Hydrophobic | Pi-Alkyl | 5.10978 |