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. 2021 May 23;11(6):787. doi: 10.3390/biom11060787

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© 2021 by the authors.

Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).

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Modelled catalytically active form of TMPRSS2 bound to inhibitors. (A) Homology model of TMPRSS2 based on crystal structure of thrombin (3F68) is shown docked with 1-(2-fluoro-5-methylphenyl)-N-[2-(4-fluorophenyl)-2-hydroxypropyl]-4-hydroxy-1H-pyrazole-3-carboxamide (B). A proposed macrocycle-bound structure (C) and docked N-(2-4-[3-(2-Carbamoylphenyl)propanoyl]-1,1-dioxido-2-thiomorpholinyl}ethyl)-2-oxo-2,3-dihydro-1H-benzimidazole-4-carboxamide (D) as further exemplars for inhibition of Tmprss2.