Table 2.
Target protein and drug candidate molecules (ligands) molecular docking results
| Ligands | Binding energy (kcal/mol) | H bound and a.a. side |
|---|---|---|
| Chloroquine | − 5.6 kcal/mol | 1 (Trp 218) |
| Hydroxychloroquine | − 7.0 kcal/mol | 0 |
| Hypericin | − 11 kcal/mol | 6 (Asp 197x2; Lys 137; Leu 287x3) |
| Protopseudohypericin | − 9.9 kcal/mol | 5 (Tyr 239x2; Leu 271, Leu 272; Thr 199) |
| Hyperocide | − 9.5 kcal/mol | 5 (Asn274; Glu 270; Arg 279; Asn 277x2) |
| Cryptochlorogenic acid | − 8.1 kcal/mol | 6 (Gly 183; Phe 181; Arg 188; Glu 55; Arg 40x2) |
| Isohypericin | − 11.0 kcal/mol | 4 (Asp 197x2; Lys 137; Tyr 239) |
| Mangiferin | − 9.7 kcal/mol | 6 (Thr 199; Asp 289; Leu 287; Tyr 239x2; Leu 271) |
| Neochlorogenic acid | − 8.6 kcal/mol | 2 (Thr 292; Thr 111) |
| Catechin | − 7.4 kcal/mol | 4 (Leu 287; Thr 199; Asp 197; Tyr 237) |
| Protocatehuic acid | − 5.9 kcal/mol | 4 (Asn 277x2; Arg 279; Asn 221) |
| 2-Methyldecane | − 5.0 kcal/mol | 0 |
| Pseudohypericin | − 10.7 kcal/mol | 5(Thr 199, Tyr 237, Leu 272, Leu 287x2) |
| Protohypericin | − 9.7 kcal/mol | 5 (Asn 238; Thr 199; Tyr 239x2; Leu 271; Leu 272) |
| Adhyperforin | − 8.8 kcal/mol | 1 (Leu 287) |
| Hiperforine | − 7.9 kcal/mol | 2 (Arg 279; Asn 274) |
| Miquelianin | − 9.8 kcal/mol | 3 (Tyr 239; Leu 287; Thr 199) |
| Biapigenin | − 9.8 kcal/mol | 6 (Leu 271; Leu 287x2; Tyr 239; Thr 199; Asn 238) |
| Guaijaverin | − 9.3 kcal/mol | 5 (Asn 274; Glu 270; Arg 279; Asn 277x2) |
| Epicatechin | − 7.9 kcal/mol | 5 (Tyr 237; Thr 199; Asp 289; Lys 137;Tyr 239) |
| Norathyriol | − 7.1 kcal/mol | 3 (Arg 105; Gln 110; Thr 111) |
| Beta-Ocimene | − 5.2 kcal/mol | 0 |
| 2-Methyloctane | − 4.3 kcal/mol | 0 |