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. 2020 Nov 7;592:120028. doi: 10.1016/j.ijpharm.2020.120028

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