Table 3.
Molecular docking analysis of anti-coronaviral glycosyl flavonoids.
| Target | Compound | Amino Acid Residues | Reference |
|---|---|---|---|
| SARS-CoV-2 3CLpro | Narcissoside (4) | Arg188, Glu166, His164, Cys145, Asn14, Cys44, His41, Gln192, Thr190 | [111] |
| Rutin (13) | Leu141, Thr26, Cys145, His41, Met49, Tyr54, Met165, Glu166 | [113,114,115,116] | |
| Quercitrin (7) | Thr26, Phe140, Leu141, Gly143, His163, Arg188, Met49, Cys145 | [114] | |
| Nicotiflorin (27) | Met49, Met165, Glu166, Thr190, Cys145, His41 | [115] | |
| Myricetin 3-O-rutinoside (31) | Tyr54, His41, Met49, Met165, Thr26, Cys145, Ser144, Leu141, Gly143, Asn142, His163, Glu166 | [114] | |
| Albireodelphin (33) | Lys5, Val125, Lys137, Ser139, Thr199, Glu288 | [124] | |
| Apigenin 7-(6″-malonylglucoside) (34) | Gln110, Thr111, Thr292, Asp295 | [124] | |
| Cyanidin-3-(p-coumaroyl)-rutinoside-5-glucoside (35) | Thr111, Gln110, Asn151 | [124] | |
| Delphinidin 3-O-β-d-glucoside 5-O-(6-coumaroyl-β-d-glucoside) (36) | Asp153, Asn151, Ser158, Thr111, Ile249 | [124] | |
| Isoquercitrin (6) | Leu141, His163, Met165 | [125] | |
| Spike glycoprotein | Baicalin (10) | Lys964, Gln965, Leu962, Thr961, Ser1003, Ala958, Tyr1007, Gln1011, Gln1010, Agr1014 | [120] |
| Naringin (32) | Asn290, Ile291, His374, Leu370, Leu410, Ala413, Pro415, Phe438, Gln442, Asp367, Thr371, Lys441, Glu406, Ser409 | [121] | |
| Albireodelphin (33) | Lys621, Asp623, Phe793, Lys798, Asp760, Asp761, Trp800, Glu811, Cys813, Ser814 | [124] | |
| Apigenin 7-(6″-malonylglucoside) (34) | Asp452, Trp617, Tyr619, Lys621, Asp760, Asp761, Trp800 | [124] | |
| Cyanidin-3-(p-coumaroyl)-rutinoside-5-glucoside (35) | Asp164, Ile548, Ser549, Arg553, Arg555, Asp760, Asp761 | [124] | |
| Delphinidin 3-O-β-d-glucoside 5-O-(6-coumaroyl-β-d-glucoside) (36) | Ser549, Arg553, Arg555, Thr556, Cys622, Asp623, Asp760, Asp761 | [124] | |
| Isoquercitrin (6) | Thr998, Arg995, Asp994 | [125] | |
| RdRp | Rutin (13) | Tyr455, Arg553, Ala554, Asp452, Arg624, Asp623, Asn691, Ser759, Thr556, Asp760, Cys622 | [115] |
| Albireodelphin (33) | Arg348, Asp350, His378, Asp382, Phe390, Asn394, Asn397, Glu398, His401, Glu402, Arg514 | [124] | |
| Apigenin 7-(6″-malonylglucoside) (34) | Als348, Asp350, His378, Asp382, Gly395, Asn394, His401 | [124] | |
| Cyanidin-3-(p-coumaroyl)-rutinoside-5-glucoside (35) | Ser44, Asp206, Als348, Asp350, Asn397, Glu398, Ser511, Arg514 | [124] | |
| Delphinidin 3-O-β-d-glucoside 5-O-(6-coumaroyl-β-d-glucoside) (36) | Try127, His345, Ala348, Asp350, Asp382, Tyr385, Asn394, Asn397, Arg401, His505, Arg514, Tyr515 | [124] | |
| Isoquercitrin (6) | Ala125, His133 | [125] | |
| SARS-CoV-2 PLpro | Isoquercitrin (6) | His74, Arg83, Tyr155, Asn157, His176 | [125] |