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The binding free energy (KJ/mol) between TMPRSS2 with all three inhibitors calculated by MM-PBSA method.
| Complex | ΔEvdw | ΔEelec | ΔGpolar | ΔGnon-polar | ΔGbinding |
|---|---|---|---|---|---|
| TMPRSS2-Camostat mesylate | −219.02 ± 33.63 | −17.08 ± 8.31 | 104.399 ± 15.38 | −19.656 ± 1.17 | −151.36 ± 33.87 |
| TMPRSS2-Nafamostat | −188.60 ± 11.88 | −3.02 ± 5.74 | 77.16 ± 10.05 | −19.6 ± 0.72 | −134.12 ± 17.01 |
| TMPRSS2-Bromhexine hydrochloride | −128.13 ± 13.98 | −9.26 ± 7.377 | 42.77 ± 9.9 | −13.03 ± 1.30 | −107.67 ± 14.46 |
