Ciprofloxacin and moxifloxacin could interact with SARS-CoV-2 protease: preliminary in silico analysis
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Ciprofloxacin and moxifloxacin could interact with SARS‑CoV‑2 protease: preliminary in silico analysis Krzysztof Marciniec1 · Artur Beberok2 · Paweł Pęcak1 · Stanisław Boryczka1 · Dorota Wrześniok2 Received: 22 July 2020 / Revised: 30 September 2020 / Accepted: 3 October 2020 © The Author(s) 2020
Abstract 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 (Mpro). 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 ( Mpro). 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 KDEEP 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 (Mpro). Keywords Ciprofloxacin · Moxifloxacin · COVID-19 Main Protease (Mpro) · Molecular docking
Introduction In recent years, several fluoroquinolone derivatives were synthesized and approved by FDA as a broad spectrum, antibacterial agents used in the treatment of respiratory and urinary tract infections [1, 2]. These drugs are effective in the treatment of the hospital-acquired infections in which resistance to older antibacterial classes is suspected [3]. Their mechanism of action is based on inhibition of the
* Artur Beberok [email protected] 1
Department of Organic Chemistry, Faculty of Pharmaceutical Sciences in Sosnowiec, Medical University of Silesia, Jagiellońska 4, 41‑200 Sosnowiec, Poland
Department of Pharmaceutical Chemistry, Faculty of Pharmaceutical Sciences in Sosnowiec, Medical University of Silesia, Jagiellońska 4, 41‑200 Sosnowiec, Poland
2
activities of prokaryotic DNA gyrase–topoisomerase II and topoisomerase IV which are involved in replication, transcription and DNA synthesis [1]. Some commercially available fluoroquinolones (e.g. ciprofloxacin) used for the treatment of bacterial infections were shown to be active against other non-bacterial incidents. Fluoroquinolones may have antiviral (e.g. vaccinia virus, papovavirus, human cytomega
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