Table 3 Binding free energies and its components for the three hit compounds:Mpro and αk-13b inhibitor:Mpro using MM-GBSA method. The energy components are in kcal mol−1.
From: ABBV-744 as a potential inhibitor of SARS-CoV-2 main protease enzyme against COVID-19
Complex | ΔEvdw | ΔEelec | ΔGgas | ΔGpolar | ΔGnopolar | ΔGsolvation | ΔGbind |
|---|---|---|---|---|---|---|---|
Daunorubicin-Mpro | − 49.65 | − 4.39 | − 54.05 | 22.48 | − 5.09 | 17.39 | − 36.65 |
Onalespib-Mpro | − 43.55 | − 18.55 | − 62.10 | 29.42 | − 4.45 | 24.97 | − 37.13 |
ABBV-744-Mpro | − 54.45 | − 35.20 | − 89.65 | 50.03 | − 5.81 | 44.22 | − 45.43 |
αk-13b inhibitor-Mpro | − 36.35 | − 8.14 | − 44.49 | 28.21 | − 4.64 | 23.57 | − 20.92 |
