Table 1.
Docking results of SARS-CoV-2 Nsp12, Nsp13 and Spike mutant proteins against Remdesivir.
| Drug | Protein | Patient Group | Mutations | Mutation in Active site | Binding Affinity | Interacting Residues | Number of H-Bonds |
|---|---|---|---|---|---|---|---|
| Remdesivir | Nsp12 Wildtype |
Wildtype | −8.1 | Lys47, Tyr129, Ala130, Asp135, Ser709, Lys780, Asn781 |
6 | ||
| Nsp12 mutation |
Delta Mortality | T4685A, N4992N, G5063S | None | −8.2 | Leu142, His133, Ala130, Thr141, Tyr32, Asp126, Ala34, Tyr129, Lys47 |
6 | |
| Nsp13 Wildtype |
Wildtype | −8.7 | Pro406, Pro408, Leu412, Phe422, Tyr515, Asn516, Thr532, Ala553, His554, Arg560 |
8 | |||
| Nsp13 Mutation |
Delta Recovered | P5401L, A5811A | None | −8.5 | Arg409, His554, Ala553, Leu412, Leu417 | 3 | |
| Remdesivir | S protein Wildtype | Wildtype | −6.3 | Asp40, Lys206, Tyr38, Ala222 |
5 | ||
| S protein Mutation |
Delta Recovered | G142D, A222V, Q677L, H1101Q, 1147S | None | −7.3 | Val367, Ser371, Asn343, Leu441, Phe374, Trp436 |
10 | |
| S protein Mutation |
Delta Mortality | T19R, K444N, N532H, D950N, 1061 V | K444N, N532H | −5.8 | Asn331, Gln56, Pro521, Pro330 |
5 | |
| S protein Mutation |
Omicron Recovered | T19I | None | −7.1 | Phe565, Asp428, Thr430, Phe515, Phe464, Glu516, Leu517, Pro426 | 6 | |
| S protein Mutation |
Omicron Mortality | N440K, Q493R | N440K, Q493R | −6.4 | Arg567, Thr573, Leu546, Val382, Ala522, Leu517, Gly545, Phe565 |
3 | |