Table 2 Binding affinities and interactions of top ten ligands against the nsps vital for replication
Target | Cpd | Binding affinity (kcal/mol) | Hydrogen bonds | Other interactions |
|---|---|---|---|---|
RdRp | 9 | āā9.5 | Asn497, Gly590, Asp684, Tyr689 | Ile494, Lys577, Asp684, Ala685 |
10 | āā9.1 | Val495 | Ile494, Lys577, Ala580, Ala685 | |
2 | āā8.9 | None | Ile494, Arg569, Leu576, Lys577, Ala685 | |
15 | āā8.9 | Asn496, Asn497, Arg569, Ala685 | Ile494, Lys500, Lys577, Ala580, Ala685 | |
18 | āā8.9 | Asn496, Arg569, Ala685, Ser759 | Lys545, Arg569 | |
19 | āā8.8 | Ile548, Lys593, Ser814 | Ile548, Lys593, Leu758, Asp761, Cys813, Pro832, Arg836, Ile837, Ala840 | |
20 | āā8.8 | Ile494, Asp684 | Lys500, Lys545, Arg569, Ser682 | |
4 | āā8.8 | Asn497, Arg569 | Ile494, Lys500, Arg569, Lys577, Ala685 | |
21 | āā8.7 | None | Ile494, Lys500, Leu576, Lys577, Ala685, Tyr689 | |
1 | āā8.6 | Asn497, Asp684 | Arg569, Ala580, Ala688, Tyr689 | |
3 | āā8.6 | Arg569, Gln573 | Ile494, Lys500, Lys577, Ala580, Ile589, Ala685, Ala688, Tyr689 | |
5 | āā8.6 | Arg569, Gln573 | Leu576, Lys577, Ala580, Ala685 | |
Helicase | 14 | āā9.2 | Glu341, Asp534 | Ala312, Ala313, Val340 |
13 | āā9.2 | Lys288, Ala316, Arg443 | Thr286, Ala316, Lys320, Gly538, Ser539 | |
15 | āā9 | Arg332, Glu319, Cys342, Ser310, Asp534 | Met378, Ala312, Ala316, Asp315 | |
8 | āā8.9 | Gly285, Ala316, Ser289, Lys288, Glu375, Gln537 | Ala312, Lys320, Gln537 | |
4 | āā8.9 | Gly285, Lys288 | Arg443, Arg442, Glu540, Lys320, Ala316, Ala312, Ala313 | |
19 | āā8.7 | None | Gly538, Glu319, Glu540, Ala316, Ser535, Ala312, Ala313 | |
1 | āā8.6 | None | Ala312, Cys342, Asp315, Ala316,His311 | |
22 | āā8.6 | Asn459 | Phe437, Lys460, Pro434, Gly433, Lys430, Pro402, Tyr457, Ala403 | |
23 | āā8.5 | Lys430, Gln281, Val456, Tyr457 | Phe437, Pro434, Lys430, Leu455 | |
24 | āā8.4 | Leu417, Asn557, Asn516 | Phe422, Pro406, Pro408 |