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. 2021 Jan 8;11:234. doi: 10.1038/s41598-020-79918-3

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.

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