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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.
- Source :
-
Molecules (Basel, Switzerland) [Molecules] 2024 Oct 05; Vol. 29 (19). Date of Electronic Publication: 2024 Oct 05. - Publication Year :
- 2024
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Abstract
- 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-authorized medicine remdesivir. The findings demonstrated encouraging binding energies, indicating possible inhibitory effectiveness against SARS-CoV-2 M <superscript>pro</superscript> . The fluoroquinolone derivatives also exhibit promising ADME characteristics, although compounds 5, 6, 9, 12-20 possess poor values, suggesting that oral administration may be possible. The potential of the selected compounds as SARS-CoV-2 M <superscript>pro</superscript> inhibitors is thoroughly understood because of the integrated analysis of DFT, with compound 11 demonstrating the highest energy gap of 0.2604 eV of, docking with viral targets with docking scores of -7.9 to -5.9 kcal/mol, with compound 18 demonstrating the highest docking score, which is at the 13th position in energy difference in the DFT data. Their favorable electrical properties, robust binding interactions with viral targets, and attractive pharmacokinetic profiles boost their potential as prospective study subjects. These substances have the potential to be transformed into cutting-edge antiviral therapies that specifically target SARS-CoV-2 M <superscript>pro</superscript> and related coronaviruses.
- Subjects :
- Humans
Density Functional Theory
Cardiotoxicity etiology
COVID-19 virology
Protein Binding
Adenosine Monophosphate analogs & derivatives
Adenosine Monophosphate chemistry
Adenosine Monophosphate pharmacology
Alanine analogs & derivatives
Alanine chemistry
Alanine pharmacology
Binding Sites
Molecular Docking Simulation
Antiviral Agents chemistry
Antiviral Agents pharmacology
Antiviral Agents pharmacokinetics
SARS-CoV-2 drug effects
Coronavirus 3C Proteases antagonists & inhibitors
Coronavirus 3C Proteases metabolism
Coronavirus 3C Proteases chemistry
COVID-19 Drug Treatment
Fluoroquinolones chemistry
Fluoroquinolones pharmacology
Subjects
Details
- Language :
- English
- ISSN :
- 1420-3049
- Volume :
- 29
- Issue :
- 19
- Database :
- MEDLINE
- Journal :
- Molecules (Basel, Switzerland)
- Publication Type :
- Academic Journal
- Accession number :
- 39407649
- Full Text :
- https://doi.org/10.3390/molecules29194721