Literature summary for 3.4.21.B60 extracted from

Kumar, V.; Dhanjal, J.; Bhargava, P.; Kaul, A.; Wang, J.; Zhang, H.; Kaul, S.; Wadhwa, R.; Sundar, D.
Withanone and Withaferin-A are predicted to interact with transmembrane protease serine 2 (TMPRSS2) and block entry of SARS-CoV-2 into cells (2022), J. Biomol. Struct. Dyn., 40, 1-13 .

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Inhibitors

Inhibitors	Comment	Organism	Structure
caffeic acid phenethyl ester	binds and stably interacts at the catalytic site of TMPRSS2, binding energy -6.2 kcal/mol, Gly464 and Ser436 are involved in hydrogen bond interactions	Homo sapiens
camostat mesylate	docking score -5.9 kcal/mol, residue Gly464 forms a hydrogen bond	Homo sapiens
withaferin A	binds and stably interacts at the catalytic site of TMPRSS2, binding energy -5.6 kcal/mol, residues Glu299 and Lys342 are mainly involved in polar interactions	Homo sapiens
withanone	binds and stably interacts at the catalytic site of TMPRSS2 and is able to induce changes in its allosteric site. Docking score is -4.3 kcal/nmol, Gly462 of TMPRSS2 is involved in the polar interactions. Withanone downregulates the expression of TMPRSS2 in MCF7 cells	Homo sapiens

Organism

Organism	UniProt	Comment	Textmining
Homo sapiens	O15393	-	-

Synonyms

Synonyms	Comment	Organism
TMPRSS2	-	Homo sapiens

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Release 2023.1 (January 2023)