Ciprofloxacin and moxifloxacin could interact with SARS-CoV-2 protease: preliminary in silico analysis.

Autor: Marciniec K; Department of Organic Chemistry, Faculty of Pharmaceutical Sciences in Sosnowiec, Medical University of Silesia, Jagiellońska 4, 41-200, Sosnowiec, Poland., Beberok A; Department of Pharmaceutical Chemistry, Faculty of Pharmaceutical Sciences in Sosnowiec, Medical University of Silesia, Jagiellońska 4, 41-200, Sosnowiec, Poland. abeberok@sum.edu.pl., Pęcak P; Department of Organic Chemistry, Faculty of Pharmaceutical Sciences in Sosnowiec, Medical University of Silesia, Jagiellońska 4, 41-200, Sosnowiec, Poland., Boryczka S; Department of Organic Chemistry, Faculty of Pharmaceutical Sciences in Sosnowiec, Medical University of Silesia, Jagiellońska 4, 41-200, Sosnowiec, Poland., Wrześniok D; Department of Pharmaceutical Chemistry, Faculty of Pharmaceutical Sciences in Sosnowiec, Medical University of Silesia, Jagiellońska 4, 41-200, Sosnowiec, Poland.
Jazyk: angličtina
Zdroj: Pharmacological reports : PR [Pharmacol Rep] 2020 Dec; Vol. 72 (6), pp. 1553-1561. Date of Electronic Publication: 2020 Oct 15.
DOI: 10.1007/s43440-020-00169-0
Abstrakt: Background: A large body of research has focused on fluoroquinolones. It was shown that this class of synthetic antibiotics could possess antiviral activity as a broad range of anti-infective activities. Based on these findings, we have undertaken in silico molecular docking study to demonstrate, for the first time, the principle for the potential evidence pointing ciprofloxacin and moxifloxacin ability to interact with COVID-19 Main Protease.
Methods: In silico molecular docking and molecular dynamics techniques were applied to assess the potential for ciprofloxacin and moxifloxacin interaction with COVID-19 Main Protease (M pro ). Chloroquine and nelfinavir were used as positive controls.
Results: We revealed that the tested antibiotics exert strong capacity for binding to COVID-19 Main Protease (M pro ). According to the results obtained from the GOLD docking program, ciprofloxacin and moxifloxacin bind to the protein active site more strongly than the native ligand. When comparing with positive controls, a detailed analysis of the ligand-protein interactions shows that the tested fluoroquinolones exert a greater number of protein interactions than chloroquine and nelfinavir. Moreover, lower binding energy values obtained from K DEEP program were stated when compared to nelfinavir.
Conclusions: Here, we have demonstrated for the first time that ciprofloxacin and moxifloxacin may interact with COVID-19 Main Protease (M pro ).
Databáze: MEDLINE
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