Table 2.
The ligands, their docking score and interacting residues
| Entry | Molecule | Score | Interacting residues |
|---|---|---|---|
| HCQ | Hydroxychloroquine | − 5.5 | Arg131, Thr199, Tyr237, Leu286, Leu287, Glu288, Asp289 |
| A1 | Ervolanine | − 6.3 | Gln110, Ile200, Val202, Glu240, Ile249, Pro293 |
| A2 | Methylervine | − 6.3 | Pro132, Ile200, Glu240, Thr292, Pro293 |
| A3 | Isorhamnetin | − 6.9 | Arg131, Lys137, Asp197, Tyr237, Leu286, Leu287 |
| A4 | Quercetin | − 7.3 | Tyr25, His41, Phe140, Ser144, His163 |
| A5 | Kaempferol | − 6.8 | Arg131, Lys137, Tyr237, Leu286, Leu287 |
| A6 | Amyrin | − 6.9 | Gln110, Asn151, Asp153, Ser158, Ile249, Phe294, Arg298 |
| A7 | Botulin | − 6.6 | Ile106, Gln107, Gln110, Val202, His246, Ile249, Thr292, Pro293, Phe294 |
| A8 | Campesterol | − 6.3 | Val104, Ile106, Gln107, Gln110, Asn151, Asp153, Ser158, Phe294, Arg298 |
| A9 | 5-hydroxy-3’,4’,6,7-tetramethoxyflavone | − 6.1 | Lys137, Thr199, Tyr239, Leu286, Leu287 |
| A10 | Apigenin-7-O-β-glucoside | − 8.0 | Arg4, Lys5, Arg131, Lys137, Trp207, Leu282, Ser284, Glu288, Phe291 |
| A11 | Chrysin | − 6.7 | Ile200, His246, Ile249, Tyr292, Pro293 |
| A12 | Ecdysone | − 6.7 | Lys55, Gln127, Arg131, Lys137, Thr199, Leu286, Asp289 |
| A13 | Methyl grevillate | − 5.4 | Gln197, Ile200, Val202, Glu240, Thr292, Pro293, Phe294 |
| A14 | Lupeol | − 6.7 | Ile106, Gln107, Gln110, Thr292 |
| A15 | Lupeol acetate | − 6.4 | Val104, Ile106, Gln107, Gln110, Asn151, Ile249, Phe294 |
| A16 | β-sitosteryl acetate | − 5.6 | Val104, Ile106, Gln107, Gln110, Asn151, Asp153, Ser158, Arg298 |
| A17 | Aervitrin | − 7.2 | Ag4, Lys5, Arg131, Lys137, Trp207, Ser284, Glu288, Asp289, Glu290 |
| A18 | β-sitosterol | − 7.0 | Thr199, Tyr239, Leu272, Leu286, Leu287, Glu288, Asp289, Glu290 |
| A19 | Daucosterol | − 6.2 | Val104, Ile106, Gln107, Gln110, Asn151, Ser158, Ile249, Phe294, Arg298 |
| A20 | Hentriacontane | − 4.6 | Ile106, Gln107, Gln110, Asn151, Val202, His246, Ile249, Thr292, Pro293, Phe294, Arg298 |
| A21 | Narcissin | − 8.0 | Lys5, Arg131, Asp197, Asn238, Leu272, Leu286, Glu288, Glu290 |
| A22 | Syringic acid | − 4.8 | Leu220, Asn221, Arg222, Ile259, Asp263, Ser267 |
| A23 | Feruloyltyramine | − 6.3 | Pro108, Pro132, Ile200, Asn203, Glu240, His246, Thr292, Phe294 |
| A24 | Vanilic acid | − 4.7 | Phe3, Arg4, Lys5, Trp207, Glu288 |
| A25 | Ervine | − 6.3 | Asn203, Ile208, Glu240, His246 |
| A26 | Ervoside | − 8.2 | Lys137, Asp197, Thr199, Tyr237, Met276, Leu286, Leu287, Asp289 |
| A27 | Aervine | − 6.3 | Tyr237, Tyr239, Met276, Leu286, Leu287 |
| A28 | Methylaervine | − 6.3 | Pro132, Ile200, Glu240, His246, Thr292, Pro293 |
| A29 | Canthine | − 6.3 | Thr199, Tyr237, Leu272, Met276, Leu286, Leu287 |
| A30 | Aervoside | − 6.4 | Lys5, Ala7, Val125, Gln127 |