Table 1.
Binding affinity (kcal mol−1) and common amino acid binding pocket residue in each system by AutoDock Vina.
| Compounds | Binding affinity | Common amino acid binding pocket residues within 5 Å |
|---|---|---|
| Herbal medicines | ||
| Andrographolide | −6.3 | His41, Leu141, Asn142, Gly143, Cys154, Met165, Glu166, Gln189 |
| Anthocyanin-β-D-glucoside | −7.3 | Leu141, Asn142, His163, Met165, Glu166, Leu167, Pro168, Thr190, Gln192 |
| Capsaicin | −5.5 | Thr25, His41, Asn142, Glu166, Met 165, Leu167, Pro168, Gln189, Thr190, Gln192, |
| Curcumin | −6.0 | Thr25, Thr45, Ser46, Cys145, Met165, Glu166, Pro168, Arg188, Gln189, Thr190 |
| Cyanidin | −6.7 | Leu141, Asn142, Cys145, Met165, Glu166, Leu167, Arg188, Gln189, Thr192, Gln192 |
| Cyanidin-3-O-glucoside | −7.4 | His41, Leu141, Asn142, Met165, Glu166, Leu167, Arg188, Gln189, Thr190, Gln192 |
| Sesamin | −7.7 | Thr25, Cys44, Met49, Asn142, Met165, Glu166, Leu167, Pro168, Gln189 |
| Hesperidin | −8.6 | Cys44, Thr45, Asn142, Cys145, Met165, Glu166, Leu167, Gln189, Thr190 |
| HIV-PR inhibitors | ||
| Amprenavir | −6.6 | Ser46, Met49, Leu141, His163, Met165, Glu166, Leu167, Pro168, Arg188, Gln189 |
| Atazanavir | −5.8 | Ser46, Met49, Leu141, Asn142, Gly143, Cys145, Met165, Glu166, Leu167, Pro168 |
| Darunavir | −6.4 | Thr26, Thr45, Ser46, Met49, Asn142, Gly143, Cys145, Met165, Glu166, Gln189 |
| Lopinavir | −7.4 | Thr26, Leu27, Ser46, Leu141, Asn142, Gly143, Cys145, Met 165, Glu166, Leu167, |
| Remdesivir | −6.5 | Thr45, Met49, Ser46, Asn142, Gly143, Cys145, Met165, Glu166, Leu167, Thr190, Gln192 |
| Ritonavir | −6.2 | Thr26, Asn119, Phe140, Leu141, Asn142, Cys145, Met165, Glu166, Leu167, Pro168, Gln189 |
| Saquinavir | −6.6 | Thr25, His41, Met49, Leu141, Asn142, Cys145, Pro168, Glu166, Leu167, Gln189, Gln192 |
| Neuraminidase inhibitors | ||
| Oseltamivir | −5.2 | Thr26, Leu27, Cys44, Ser46, Met49, Gly143, Met165, Gln189 |
| Zanamivir | −5.5 | Leu141, Asn142, Met165, Glu166, Leu167, Pro168, Arg188, Gln189, Gln192 |