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. 2021 Jan 15;8:628609. doi: 10.3389/fchem.2020.628609

Table 2.

Predicted ΔGbind for 1-3 and Tideglusib vs. Mpro by using MM-GBSA of Schrödinger.

Compound ΔGbind (kcal/mol)
AT1001 −106.26
N3a −83.85
13ba −67.26
Tideglusibb −55.09
a

Calculated without covalent bond to C145.

b

Value from literature (Jin et al., 2020).