Table 4.
Non-bond interactions of the selected compounds and telaprevir in the active site of Mpro
| Compound | Hydrogen bonds | Pi-alkyl | Pi-sulfur |
|---|---|---|---|
| ZINC61991204 | Thr190:O = H26, Gln189:N-H24, Glu166:N-H21, Glu166:C = O25, Cys145:N-H23, Cys145:C = O23, Gly143:C = O26 | Pro168 | - |
| ZINC67910260 | Ser144:O-H28, Cys145:O-H28, Glu166:O-H44, Glu166:C = O38, Glu166:O-H46, Glu166:C-H15, Gln189:C = O36, Gln189:C = O37, Gln189:O-H45, Gln189:C-H16 | Met165, Leu167, Pro168 | - |
| ZINC61991203 | Gly143:C = O29, Ser144:C = O29, Cys145:C = O29, Glu166:C = O30, Glu166:N-H28, Glu166:N-H25 | Leu167, Pro168 | Met165, Cys145 |
| ZINC08790293 | Thr25:C = O23, Gly143:C = O31, Glu146:C = O32, Glu146:N-H38, Gln189:C = O34 | Cys145, Leu167, Met165 | - |