Table 2.
Docking energy scores and amino acids involved in binding for XX5 ligand, chloroquine, and the reported inhibitors docked with the ACE2 receptor
| Name | Compound | Docking score (kcal/mol) |
|---|---|---|
| Cocrystalized ligand (XX5 ligand) | − 16.82 | Arg273, His374, Glu402, His505, and Zn2+ ion |
| Chloroquine (Standard) | − 10.33 | Thr445 |
| Flavonoids | ||
| Caflanone | − 15.35 | His374, Thr445, and Pro346 |
| Hesperetin | − 15.63 | Thr347 and Zn2+ ion |
| Myricetin | − 18.02 | Glu406 and Pro346 |
| Pectolinarin | − 22.56 | Arg518, His378, His374, Glu402, His505, and Zn2+ ion |
| Quercetin | − 16.51 | Glu406 and Pro346 |
| Baicalin | − 18.64 | His374, Glu375, and Zn2+ ion |
| Diosgenin | − 16.20 | Tyr515, Asp367, and Zn2+ ion |
| Baicalein | − 14.94 | Arg273 |
| Luteolin | − 16.73 | Glu375 and Asp367 |
| Cyanidin | − 16.36 | Asp367 |
| Kaempferol | − 14.87 | Arg273 and Thr445 |
| Rutin | − 24.22 | Arg518, Glu375, Tyr515, His345, His374, Glu402, and Zn2+ ion |
| Narcissoside | − 21.40 | Asp269, Asn149, Thr371, Glu375, His505, Tyr515, Met270, His345, His374, Glu402, and Zn2+ ion |
| Isorhamnetin-3-O-B-D-Glucoside (IRG) | − 17.39 | His374 and Thr371 |
| Calendoflaside | − 21.42 | Asn149, Asp368, and Glu406 |
| Procyanidin | − 21.75 | Asp367 and Pro346 |
| Nicotiflorin | − 20.91 | Pro346, Arg518, Ala348, His345, and His505 |
| Broussochalcone A | − 17.94 | Pro346 |
| Broussoflavan A | − 16.96 | Asp368, Phe274, Glu375, and Zn2+ ion |
| Fisetin | − 14.49 | Glu406 |
| Licoisoflavone B | − 15.90 | Thr347, Glu375, and Zn2+ ion |
| Isolicoflavonol | − 16.65 | Zn2+ ion |
| Limonene | − 6.94 | Tyr510 |
| b-Carophyllene | − 8.977 | Zn2+ ion |
| Ascorbic acid | − 12.55 | His345 and Zn2+ ion |
| Terpenoids | ||
| Crocin | − 23.85 | Glu406, Leu120, Thr445, Gln442, Lys441, and Trp349 |
| Sarsasapogenin | − 15.16 | Asp367, Tyr515, and Zn2+ ion |
| Ursonic Acid | − 13.44 | Arg273 and His374 |
| Carvacrol | − 10.19 | Glu375 |
| Alkaloids | ||
| Quinadoline B | − 13.50 | His374 |
| Scedapin C | − 15.68 | Thr371 |
| Berberine | − 16.52 | His378 and Ala348 |
| Nigellidine | − 11.73 | Glu402 |
| Noscapine | − 15.35 | Arg518 |
| Oxoturkiyenine | − 13.97 | Arg518 |
| 3α,17α-Cinchophylline | − 15.22 | Arg273 |
| Speciophylline | − 13.47 | Arg518, Phe274, and Zn2+ ion |
| Cadambine | − 20.04 | Arg518, Glu375, Tyr510, His505, His345, and Zn2+ ion |
| Glycosides | ||
| Delphinidin 3,3′-Di-Glucoside-5-(6-P-Coumarylglucoside) (DGCG) | − 34.03 | Glu406, Phe274, His345, Tyr127, Asn149, Lys363, Asp367, and Asp368 |
| Pelargonidin | − 15.47 | Asp367 |
| Digitoxigenin | − 14.35 | Glu375, Thr445, Phe274, and Zn2+ ion |
| Carotenoids | ||
| Astaxanthin | − 17.48 | Ser47 and Gln442 |
| Emodin | − 14.08 | Arg518 |
| Monolignols | ||
| Anethole | − 8.967 | Thr347 |
| Cinnamaldehyde | − 9.208 | Zn2+ ion |
| Phenolic and polyphenolic compounds | ||
| Curcumin | − 13.5 | Asp269, His345, and Zn2+ ion |
| Gallocatechin gallate | − 21.94 | Glu375, Asp367, and Asp368 |
| Ararobinol | − 16.00 | Asp368 and Tyr127 |
| Gingerol | − 12.86 | Glu375 and His345 |
| Miscellaneous compounds | ||
| Isochaetochromin D1 | − 20.96 | Asn149, Asn277, Thr371, and Asp368 |
| Bisindigotin | − 14.66 | Glu406 and Phe274 |
| Edgeworoside C | − 17.07 | Glu375, Tyr515, Phe274, His345, and Zn2+ ion |
| Adlumidine | − 12.79 | Thr371 |
| Asparagoside-C | − 21.66 | Glu406, Tyr127, Arg518, and Thr519 |
| Asparagoside-D | − 24.66 | Thr445, Thr276, His345, Asp367, Asp368, and Arg518 |
| Asparagoside-F | − 29.62 | Arg518, Thr445, Asp367, Thr371, and Zn2+ ion |
| 3-(3-Methylbut-2-enyl)-3,4,7-trihydroxyflavane (MTHF) | − 14.87 | Glu375 and Zn2+ ion |
| Kazinol F | − 17.11 | Pro346 |
| Kazinol J | − 18.08 | Asp368, Thr371, and His374 |
| Cinnamyl acetate | − 8.858 | Arg518, Glu375, and Zn2+ ion |
| L-4-terpineol | − 9.345 | Zn2+ ion |
| Allicin | − 8.180 | Glu402, His505, His345, and Zn2+ ion |
| Anthraquinone | − 9.508 | Arg518 |
| Gallocatechin gallate | − 21.94 | Glu375, Asp367, and Asp368 |
| Ararobinol | − 16.00 | Asp368 and Tyr127 |
| Gingerol | − 12.86 | Glu375 and His345 |
| Miscellaneous compounds | ||
| Isochaetochromin D1 | − 20.96 | Asn149, Asn277, Thr371, and Asp368 |
| Bisindigotin | − 14.66 | Glu406 and Phe274 |
| Edgeworoside C | − 17.07 | Glu375, Tyr515, Phe274, His345, and Zn2+ ion |
| Adlumidine | − 12.79 | Thr371 |
| Asparagoside-C | − 21.66 | Glu406, Tyr127, Arg518, and Thr519 |
| Asparagoside-D | − 24.66 | Thr445, Thr276, His345, Asp367, Asp368, and Arg518 |
| Asparagoside-F | − 29.62 | Arg518, Thr445, Asp367, Thr371, and Zn2+ ion |
| 3-(3-Methylbut-2-enyl)-3,4,7-trihydroxyflavane (MTHF) | − 14.87 | Glu375 and Zn2+ ion |
| Kazinol F | − 17.11 | Pro346 |
| Kazinol J | − 18.08 | Asp368, Thr371, and His374 |
| Cinnamyl acetate | − 8.858 | Arg518, Glu375, and Zn2+ ion |
| L-4-terpineol | − 9.345 | Zn2+ ion |
| Allicin | − 8.180 | Glu402, His505, His345, and Zn2+ ion |
| Anthraquinone | − 9.508 | Arg518 |