Table 1.
Molecular interaction analysis of SARS-CoV-2 Mpro with screened phytochemicals from selected plants.
| S. no. | Compound, PubChem ID, & source | H-bond | π–π stacking | Hydrophobic | Polar | Negative | Positive | Glycine |
|---|---|---|---|---|---|---|---|---|
| 1 |
Echinacin (6439941) (E. angustifolia) |
Phe140, His163, Glu166, Gln192 | – | Pro168, Leu167, Met165, Phe140, Leu141, Cys145, Met49, Cys44, Pro52, Tyr54 | His172, Asn142, Ser144, Thr26, Thr25, His41, Gln189, Thr190, Gln192, His164, His163 | Glu166, Asp187 | Arg188 | Gly143 |
| 2 |
Echinacoside (5281771) (E. angustifolia) |
Thr190, Arg188, Asn142, Glu166, Gly143, Thr26, Thr25, His41, Cys44 | – | Ala191, Phe140, Leu141, Pro168, Met165, Cys145, Cys44, Val42, Met49 | Gln192, Thr190, Gln189, Hie172, Asn142, Ser144, Hie164, His163, Asn119, Thr26, Thr25, Thr24, His41, Thr45, Ser46 | Glu166 | Arg188 | Gly143 |
| 3 |
Cyanin (441688) (E. purpurea) |
Tyr54, Thr190, Cys44, Glu166, Hie163, Asn142 | – | Ala191, Pro168, Leu167, Met165, Phe140, Leu141, Cys145, Cys44, Met49, Pro52, Tyr54 | Gln189, Thr190, Gln192, Hie164, Hie163, Asn142, Hie172, Ser144, Hie41, Thr45, Ser46, Thr25 | Glu166, Asp187 | Arg188 | Gly143 |
| 4 |
Cyanidin 3-(6''-alonylglucoside (44256740) (E. purpurea) |
Glu166, Gln189, Asp187, Cys44 | – | Phe140, Leu141, Cys145, Met165, Leu167, Pro168, Ala191, Cys44, Tyr54, Pro52, Met49 | Asn142, Ser144, Hie163, Gln192, Thr190, Gln189, Hie41 | Glu166, Asp187 | Arg188 | Gly143 |
| 5 |
Quercetin-3-O-glucuronide (5274585) (H. perforatum) |
His163, Asn142, Glu166, Met49, Cys44, Thr190 | – | Pro168, Leu167, Met165, Leu141, Cys145, Tyr54, Pro52, Cys44, Met49, Ala191 | His163, Asn142, His172, Ser144, His41, Gln189, Thr190 Gln192 | Glu166, Asp187 | Arg188 | Gly143 |
| 6 |
Proanthocyanidins (107876) (H. perforatum) |
Arg188, Thr190, Glu166, Asn142, Ser144 | His41 | Cys44, Met49, Tyr54, Ala191, Pro168, Met165, Phe140, Leu141, Cys145 | His41, Gln189, Thr190, Gln192, His164, His163, Asn142, Ser144 | Glu166, Asp187 | Arg188 | – |
| 7 | Mpro-X77 (Control) | Gly143, His163, Glu166 | His41 | Leu27, Cys44, Met49, Pro52, Tyr54, Phe140, Leu141, Cys145, Met165, Leu167, Pro168 | Thr25, Thr26, Asn142, Ser144, His163, His164, His172, Gln189, Thr190, Gln192 | Glu166, Asp187 | His41 | Gly143 |