Table 2 Repurposed drugs (20) and O6K inhibitor interactions with the SARS-Cov-2 3CLpro key amino acid residues involved in replication activity
S. no | Compound name/PubChem CID | H-bond residue |
|---|---|---|
| Â | O6K | His41, Phe140, Cys145, His163, His164, Glu166 |
1 | 7, DHF (PubChem CID:1880) | Ser144, His163 |
2 | Apigenin (PubChem CID:5280443) | Cys145, His163 |
3 | Luteolin (PubChem CID:5280445) | Thr26, His163, Glu166 |
4 | Quercetin (PubChem CID:5280343) | Phe140, Leu141, Cys145 |
5 | Amentoflavone (PubChem CID:5281600) | Thr26, His41, Ser46, Ser144, Cys145, Glu166 |
6 | Bilobetin (PubChem CID:5315459) | Thr25, Leu141, Ser144, Cys145 |
7 | Ginkgetin (PubChem CID:5271805) | Thr26, Gly143, His163 |
8 | Chloroquine (PubChem CID:2719) | His41, Gly143, Cys145 |
9 | Hydroxychloroquine (PubChem CID:3652) | Thr26, Asn142, Glu166 |
10 | Artemisinin (PubChem CID:68827) | His41, Leu141, Asn142, Gly143, Ser144, Glu166 |
11 | Remdesivir (PubChem CID:121304016) | Ser46, Ser144, Cys145, His163 |
12 | Darunavir (PubChem CID:213039) | Gly143, Ser144, Cys145, His164 |
13 | Lopinavir (PubChem CID:92727) | Thr26, His41, Gly143, Ser144, Cys145 |
14 | Galidesivir (PubChem CID:10445549) | Phe140, Leu141, Gly143, Ser144, Cys145, His163, Glu166 |
15 | Favipiravir (PubChem CID:492405) | Ser144, His163, His164, Glu166 |
16 | Ritonavir (PubChem CID:392622) | Thr26, His41, Cys145 |
17 | Umifenovir (PubChem CID:131411) | Thr26 |
18 | Vitamin C (PubChem CID:54670067) | Asn142, Ser144, Cys145, His163, Gln166 |
19 | Vitamin D (PubChem CID:5280795) | Thr24, Thr26, His41, Cys145 |
20 | Vitamin E (PubChem CID:14985) | Thr25, Cys145 |