Research Article
Evaluating Andrographolide as a Potent Inhibitor of NS3-4A Protease and Its Drug-Resistant Mutants Using In Silico Approaches
Table 4
Ligand-protein interaction with docking scores.
| Protein | Compound name | Lead-IT (docking) | Lead-IT score | H-bond | Amino acid | Amino acid atom | Ligand atom | H-bond length (Å) |
| Wild-type HCV protease | Andrographolide | −15.0862 | 3 | SER138 | HN | O5 | 1.99421 | SER139 | HN | O3 | 2.17439 | HIS57 | NE2 | H55 | 1.719 | Asunaprevir | −3.7159 | 5 | GLY41 | HE21 | O8 | 1.6653 | HIS57 | HD2 | O6 | 2.12614 | GLY58 | HA1 | O6 | 3.07324 | GLY137 | HA1 | O7 | 2.76771 | ARG155 | O | H92 | 2.73609 |
| R155K | Andrographolide | −15.2322 | 6 | SER138 | HN | O5 | 2.44552 | SER139 | HN | O3 | 2.29348 | ALA157 | O | H53 | 1.79921 | HIS57 | NE2 | H55 | 2.17054 | LYS136 | HA | O5 | 2.5112 | GLY137 | HA1 | O3 | 3.09817 | Asunaprevir | −2.6431 | 6 | TYR105 | HH | O10 | 2.87824 | LEU106 | HN | O3 | 1.83884 | SER125 | HN | O11 | 2.00467 | LEU104 | O | H95 | 1.59587 | SER101 | HB2 | CL1 | 2.96175 | SER125 | O | H80 | 2.7483 |
| D168A | Andrographolide | −13.9072 | 6 | SER138 | HN | O5 | 2.27611 | SER139 | HN | O3 | 2.20946 | ALA157 | O | H53 | 2.59575 | HIS57 | NE2 | H55 | 1.6014 | LYS136 | HA | O5 | 2.20148 | SER139 | HB2 | O3 | 3.02411 | Asunaprevir | −5.4149 | 8 | GLN41 | HE21 | O8 | 1.65812 | HYS57 | O | H97 | 1.55407 | HYS57 | HD2 | O6 | 2.06801 | LYS136 | HE21 | O10 | 2.77644 | GLY137 | HA1 | O7 | 2.87646 | ARG155 | O | H80 | 3.0789 | ARG155 | O | H92 | 2.76844 | GLY137 | HN | 06 | 2.64645 |
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