Table 1 Predicted binding free energies for representative protease-inhibitor complexes.

From: Enoxaparin augments alpha-1-antitrypsin inhibition of TMPRSS2, a promising drug combination against COVID-19

Complex

PDB ID

Binding free energy (ΔG)/ kcal/mola

Bovine cationic S195A trypsin—human AAT Pittsburgh complex

1OPH

− 131.0

Human mesotrypsin—HAI-2 kunitz domain 1 inhibitor complex

4U32

− 125.7

TMPRSS2—HAI-2 complex

–

− 114.0

TMPRSS2—AAT complex

–

− 110.8

  1. aCalculations were performed using the Molecular Mechanics-Generalized Born and Surface Area (MM-GBSA) approach in BioLuminate (version 1.0, Schrödinger, LLC, New York, NY, 2012). Ranked according to ΔG: a more negative value indicates stronger binding.
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