Table 3.
Calculated docking scores (in kcal/mol) and predicted binding features for compounds 4a-k with SARS-CoV-2 main protease (Mpro) and RNA-dependent RNA Polymerase (RdRp).
| Compound | Main Protease (Mpro) |
RNA-dependent RNA Polymerase (RdRp) |
||
|---|---|---|---|---|
| Docking Score (kcal/mol) | Binding Features (Hydrogen bond length in Å) | Docking Score (kcal/mol) | Binding Features (Hydrogen bond length in Å) | |
| 4a | −9.1 | GLU166 (1.89 Å), LEU141 (1.97 Å), HIS163 (1.97), SER144 (2.31 Å) | −7.3 | TYR619 (2.15 Å), GLU811 (2.15 Å) |
| 4b | −9.0 | GLU166 (2.15 Å), SER144 (2.24 Å), LEU141 (1.99 Å) | −7.4 | GLU811 (1.92 Å), TYR619 (2.07 Å) |
| 4c | −7.7 | ARG188 (1.82 Å), GLU166 (2.13 Å), MET165 (2.52 Å) | −7.5 | TRP800 (1.91 Å), SER814 (1.92 Å) |
| 4d | −9.7 | SER144 (2.22 Å), GLU166 (2.07 Å), LEU141 (2.02 Å), HIS163 (1.83 Å) | −7.7 | ASP623 (2.12 Å), TYR619 (2.19 Å), GLU811 (2.24 Å) |
| 4e | −7.5 | GLU166 (2.13 Å) | −7.3 | TYR619 (2.08 Å), ASP623 (2.28 Å) |
| 4f | −7.9 | GLN189 (2.23 Å), GLY143 (1.75 Å) | −6.5 | TYR619 (1.96 Å), TRP800 (1.96 Å) |
| 4g | −8.2 | GLU166 (2.32 Å), GLN192 (1.92 Å) | −7.6 | ASP761 (1.69 Å), TRP800 (1.81 Å), SER814 (1.91 Å) |
| 4h | −8.5 | GLU166 (1.86 Å), GLN192 (1.99 Å) | −7.5 | SER814 (1.97 Å), ASP761 (1.62 Å), TRP800 (1.96 Å) |
| 4i | −8.6 | GLU166 (1.86 Å), GLN192 (2.24 Å), SER144 (2.21 Å), CYS145 (2.37 Å) | −7.2 | ASP761 (1.68 Å), TRP800 (1.78 Å), SER814 (1.86 Å) |
| 4j | −8.7 | GLU166 (2.21 Å), GLN192 (2.19 Å) | −7.5 | TRP800 (1.90 Å), ASP760 (2.06 Å), LYS621(1.94 Å) |
| 4k | −8.8 | GLU166 (2.02 Å), HIS163 (1.93 Å), GLN192 (2.22 Å) | −7.6 | TYR619 (2.78 Å), TRP800 (1.78 Å), ASP623 (2.02 Å), LYS621 (1.88 Å) |