Evaluation of the effects of chlorhexidine and several flavonoids as antiviral purposes on SARS-CoV-2 main protease: molecular docking, molecular dynamics simulation studies
| Autor: | Merve Salmanli, Gizem Tatar, Tamer Tüzüner, Yakup Dogru |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Viral protein
medicine.medical_treatment viruses Rutin 030303 biophysics Molecular Dynamics Simulation Viral Nonstructural Proteins medicine.disease_cause Antiviral Agents Virus 03 medical and health sciences Viral envelope Glucosides Structural Biology medicine Humans Protease Inhibitors Kaempferols Molecular Biology Coronavirus 3C Proteases chemistry.chemical_classification Flavonoids 0303 health sciences Virtual screening Protease Chemistry SARS-CoV-2 Protease binding Chlorhexidine General Medicine Virology COVID-19 Drug Treatment Molecular Docking Simulation Enzyme Quercetin Viral load |
| Zdroj: | Journal of biomolecular structuredynamics. 40(17) |
| ISSN: | 1538-0254 |
| Popis: | The recent outbreak of COVID-19 caused by a new human coronavirus called SARS-CoV-2, is continually causing worldwide human infections and deaths.The main protease (3CLpro), which plays a critical role in the life cycle of the virus, makes it an attractive target for the development of antiviral agents effective against coronaviruses (CoVs).Currently, there is no specific viral protein targeted therapeutics.Therefore, there is a need to investigate an alternative therapy which will prevent the spread of the infection, by focusing on the transmission of the virus.Chlorhexidine (CHX) and flavonoids agents have shown that they have a viral inactivation effect against enveloped viruses, and thus facilitate the struggle against oral transmission.Especially, some flavonoids have very strong antiviral activity in SARS-CoV and MERS-CoV main protease.This study was conducted to evaluate the CHX and flavonoids compounds potential antiviral effects on SARS-CoV-2 main protease through virtual screening for the COVID-19 treatment by molecular docking method.According to the results of this study, CHX, Kaempferol-3-rutinoside, Rutin, Quercetin 3-beta-D-glucoside and Isobavachalcone exhibited the best binding affinity against this enzyme, and also these compounds showed significant inhibitory effects compared to the SARS-CoV-2 main protease crystal structure inhibitor (N3).Especially, these compounds mainly interact with His41, Cys145, His163, Met165, Glu166 and Thr190 in SARS-CoV-2 main protease binding site. Further, MD simulation analysis also confirmed that stability of these interactions between the enzyme and these five compounds.The current study provides to guide clinical trials for broad-spectrum CHX and bioactive flavonoids to reduce the viral load of the infection and possibly disease progression. Communicated by Ramaswamy H. Sarma |
| Databáze: | OpenAIRE |
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