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In the title compound, C27H30O6, also known as sofalcone, an anti-ulcer agent used for the protection of gastric mucosa­, the two benzene rings form a dihedral angle of 6.78 (11)°. Inter­molecular O—H⋯O hydrogen bonds link the mol­ecules into centrosymmetric dimers, which are further linked by weak C—H⋯O inter­actions into ribbons propagated in [20]. Finally, π–π inter­actions between the benzene rings [centroid–centroid distance = 3.583 (13) Å] stabilize the crystal packing.

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Background: SARS-CoV-2 was reported to enter cells via binding to ACE2, followed by its priming by TMPRSS2. Hence the inhibition of TMPRSS2 may block or decrease the severity of SARS-CoV-2, making TMPRSS2 an attractive target for COVID-19. fXIa has a similar binding pocket as TMPRSS2, implying the possibility of fXIa inhibitors being TMPRSS2 inhibitors. Methods: In order to find potential TMPRSS2 inhibitors, molecular docking of known fXIa inhibitors was performed. Molecular dynamics simulations and MM/GBSA were conducted on representative compounds with characteristic binding modes. R-group enumeration was used to generate compounds with better binding interactions. Results: Three scaffolds can make hydrogen bonds with Gly439 and Ser441, and form the chloride–Tyr474 interactions at S1 pocket as well. Further structure optimization of one scaffold found that two compounds have better docking scores and lower binding free energies. Conclusion: Compounds R1a and R1b can be taken as potentially reversible inhibitors of TMPRSS2. Our results could provide insight into both the discovery and lead optimization of TMPRSS2 inhibitors

In the title mol­ecule, C13H14O3S2, the thio­phene and benzene rings form a dihedral angle of 13.86 (13)°. In the crystal, weak inter­molecular C—H⋯O hydrogen bonds link the mol­ecules into layers parallel to the ab plane.