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Exploration of Specific Fluoroquinolone Interaction with SARS-CoV-2 Main Protease (Mpro) to Battle COVID-19: DFT, Molecular Docking, ADME and Cardiotoxicity Studies

Herein, the pharmacokinetic profiles, binding interactions, and molecular properties of fluoroquinolone derivatives as prospective antiviral drugs are examined using a combination of docking, ADME, and DFT simulations. The effectiveness of the ligands is compared with the clinically tested and FDA-a...

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Autori principali: Muhammad Asim Khan, Sadaf Mutahir, Muhammad Atif Tariq, Abdulrahman A. Almehizia
Natura: Artigo
Lingua:Inglês
Pubblicazione: MDPI AG 2024-10-01
Serie:Molecules
Soggetti:
fluoroquinolones
SARS-CoV-2 M<sup>pro</sup>
theoretical studies
DFT
molecular docking
ADME
Accesso online:https://www.mdpi.com/1420-3049/29/19/4721
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