Table 3.
Results of MM-PBSA interaction-free binding energies calculation between SARS-CoV-2 papain-like protease (PLpro) and curcumin derivative (CUR) and cocrystal ligand GRL0617 (TTT), and free binding energies between SARS-CoV-2 ADP ribose phosphatase (ADRP) and CUR and cocrystal adenosine-5-diphosphoribose (APR).
| enzyme-ligand complexes |
||||
|---|---|---|---|---|
| papain-like protease |
ADP ribose phosphatase |
|||
| Parameters (Energy) | PLpro- C—NMe2 (kJ/mol) | PLpro-TTT (kJ/mol) | ADRP-C-NMe2 (kJ/mol) | ADRP-APR (kJ/mol) |
| Van der Waals | −213.329 ± 23.724 | −176.438 ± 12.160 | −145.392 ± 11.280 | −267.340 ± 12.294 |
| Electrostatic | −10.658 ± 5.895 | −17.351 ± 5.246 | −12.118 ± 4.033 | −7.185 ± 4.774 |
| Polar solvation | 90.803 ± 18.722 | 75.658 ± 9.256 | 43.933 ± 6.261 | 117.554 ± 9.499 |
| SASA | −20.187 ± 1.735 | −17.084 ± 1.047 | −13.382 ± 1.161 | −23.132 ± 0.926 |
| Binding free | −153.371 ± 16.514 | −135.215 ± 11.877 | −126.958 ± 11.580 | −180.103 ± 11.717 |
SARS-CoV-2 PLpro: SARS-CoV-2 papain-like protease; C—NMe2: Title compound; TTT: SARS-CoV-2 PLpro cocrystal ligand GRL0617; ADRP: SARS-CoV-2 ADP ribose phosphatase; ARP: SARS-CoV-2 ADRP cocrystal ligand adenosine-5-diphosphoribose.