Table 1.
Predicted interactive residues of SARS-CoV-2 main protease with ligands.
| Compound | Number of Conventional H Bonding | Residue Receptor | Bond Length(Å) | Docking Score (kcal/mol) | Actual Residue by Experimental Crystal Structure | Ref. |
|---|---|---|---|---|---|---|
| Remdesivir | 5 | THR199(A), ASP289(A), LYS137(A), ARG 131(A), LEU287(A) | 2.51, 2.66, 2.91 2.75, 3.10 | −7.9 | - | - |
| N3 | 8 | HIS41(A), THR190(A), GLU166(A), GLN189(A), THR26(A), GLY143(A), CYS145(A) (2H bonding) | 2.65, 2.42, 2.65, 1.81, 3.10, 1.98, 3.40, 3.45 | −7.5 | GLN 189 (A),THR190(A),GLU166(A),PHE140(A),HIS164(A) and GLY 143(A) | [24] |
| X77 | 5 | HIS164(A), GLY143(A), ASN142(A), GLU166(A), PHE140(A) | 2.35, 3.09, 2.05, 2.19, 2.73 | −8.6 | GLY143(A), GLU166(A), ASN142(A) and CYS145(A) | [25] |
| Glucogallin | 6 | CYS145(A), SER144(A), GLY143(A) (2H bonding), HIS163(A), MET165(A) | 3.3, 2.37, 2.40, 1.97, 2.40, 3.05 | −7.0 | - | - |
| Mangiferin | 6 | LEU141(A), SER144(A), ASN142(A) (2H bonding),THR 190(A) (2H bonding) | 2.26,2.80, 2.72 2.12, 2.46,1.91 | −8.5 | - | - |
| Phlorizin | 6 | GLN189(A), MET49(A), CYS145(A), MET165(A), GLY143(A), SER144(A) | 2.25, 2.98,3.75,2.88,2.59, 2.73 | −7.9 | - | - |