Table 5.
Summary of docking interactions in case of the antiviral drugs.
| # | Cpd. name | Docking interaction | Docking score | Interpretation |
|---|---|---|---|---|
| 1 | Emodin |  |
−5.37 | H-bond with Met165, π–π bonding with Gly143 |
| 2 | Chloroquine |  |
−5.95 | |
| 3 | Remdesivir |  |
−7.12 | 2-H bonding with Arg40, arene cation bonding between Arg188 and pyrrole ring |
| 4 | Aminoquinoline |  |
−5.21 | |
| 5 | Ethyl (3S)-1-(2a,8a-di(furan-2-yl)-2-oxo-1,2,2a,8a-tetrahydroazeto[2,3-b]quinoxalin-6-yl)piperidine-3-carboxylate |  |
−6.30 | |
| 6 | 2,3-di(furan-2-yl)-6-ethoxycarbonylamino quinoxaline |  |
−5.99 | H-bonding with Met17, arene-h-bonding between Glu14 and pyridazine ring, arene-H-bonding between Lys97 and furan ring |
| 7 | Azithromycin |  |
−6.58 | 3-H-bonding with lys137 and Glu290 |
| 8 | Ethyl (3S)-1-(2a,8a-di(furan-2-yl)-2-oxo-1,2,2a,8a-tetrahydroazeto [2,3-b]quinoxalin-6-yl) piperidine-3-carboxylate |  |
−6.61 | Arene-H-bonding with Arg76, Asp92 |
| 9 | Cyclosporine A |  |
−7.81 | Excessive π–π interaction with Asn218, Asp197, Thr199, and Arg131 |
| 10 | Lopinavir |  |
−7.57 | π–π interaction with Lys137 |
| 11 | Ritonavir |  |
−8.12 | Arene-H-bonding with Met165 |
| 12 | Favipiravir |  |
−4.95 | H-bonding with Ala7 |
| 13 | Ribavirin |  |
−5.05 | |
| 14 | Disulfiram |  |
−5.40 | π–π interaction with Gln110 |
| 15 | Tideglusib |  |
−5.95 | 2-Arene-h interaction with Asp289&Tyr239, one Arene-cation bonding with Lys137. |
| 16 | Carmofur |  |
−6.53 | Arene-cation interaction with Arg298 |
| 17 | Ebselen |  |
−5.90 | π–π interaction between Se and Ala7 |
| 18 | Cinanserin |  |
−6.72 | π–π interaction and Arene-H bonding with Asn142 &Gly143 |
| 19 | Hydroxychloroquine |  |
−5.86 |