Favipiravir vs. Deferiprone: Tautomeric, photophysical, in vitro biological studies, and binding interactions with SARS-Cov-2-MPro/ACE2

Nikolay T. Tzvetkov, Martina I. Peeva,Maya G. Georgieva,Vera Deneva,Aneliya A. Balacheva,Ivan P. Bogdanov,Maria Ponticelli,Luigi Milella,Kiril Kirilov, Maima Matin,Hans-Georg Stammler, Atanas G. Atanasov,Liudmil Antonov

Current Research in Biotechnology（2024）

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摘要

•Investigation of favipiravir (1) and deferiprone (2) to perform tautomer-based drug design.•Compound 2 showed promising dual activity against SARS-Cov-2 ACE2 and Mpro.•A series of new SARS-Cov-2 ACE2 and Mpro antivirals have been designed.•In vitro ADME-Tox, tautomeric, and thermodynamic properties of 1 and 2 have been investigated.•Compounds 1 and 2 demonstrated strong safety profile in vitro.

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关键词

Favipiravir,Deferiprone,Tautomer-based drug design,COVID-19,Molecular modelling,Tautomerism

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