Table 2.
ICM score, no. of H-bonds and amino acid residues involved in the interaction between components of Egyptian propolis, Remdesivir, Avigan, Hydroxychloroquine and N3, native ligand and the active site of COVID-19 3CL-protease.
Amino acid residues involved | No. of H-Bonds | ICM Score with COVID-19 M. protease | Comp. |
---|---|---|---|
GLY71, LYS97, GLY11, GLU14 | 5 | −133.6 | N3 |
GLN110, THR111, THR292, PHE294, ASP153, SER158. | 10 | −136.4 | Remdesivir |
GLN110, THR111, THR292, ASN151, ASP295. | 6 | –33.3 | Avigan |
GLN110, THR111, THR292. | 3 | −65.9 | Hydroxychloroquine |
LYS102, GLN110, ASN151, SER158, THR111, ILE152, ASP153 | 18 | −92.8 | Rutin |
LYS102, ASP153. | 5 | −67.8 | Caffeic acid phenethyl ester |
LYS102, GLN110, THR111, ASP153, ASP295 | 10 | −57.5 | Quercetin |
LYS5, LYS137, TYR239, GLU288, GLU290. | 7 | −56.3 | Kaempferol |
GLY71, N119, SER121. | 3 | −56.2 | Pinocembrin |
GLN110, THR111, SER158. | 5 | −54.1 | Pinobanksin |
GLY71, GLU14, GLY15, SER121. | 4 | −53.2 | Galangin |
LYS102, GLN110, THR111, S158, ASP295 | 8 | −52.9 | Chrysin |
THR111, THR292, SER158. | 5 | −45.5 | p-Cumaric acid |
GLN110, THR111. | 4 | −35.4 | Benzoic acid |