چکیده

The outbreak of COVID-19 has killed thousands of people worldwide due to rapid transmission and lack of specific antiviral drugs and vaccinations. There is an urgent need to develop potential candidates as antiviral drugs to inhibit COVID-19 infection. Molecular docking is an effective and competent tool for in-silico screening, which plays an important and ever-increasing role in rational drug design and or drug discovery. SARS-CoV-2 main protease (COVID-19 Mpro), an enzyme mainly involved in viral replication and transcription is identified as a crucial target for drug discovery. Natural compounds as the promising source for new drug were considered here to provide ligands against SARS-CoV-2 main protease. Flavonoids with antioxidant, anti-inflammatory, anticancer, antimicrobial and immunomodulatory functions have been already investigated as antivirals in general, might bear antiviral activities on SARS-CoV-2. Our Virtual molecular docking studies pointed out that flavonoid-based phytochemicals may be effective for inhibiting Mpro of SARS-CoV-2. Protein of COVID 19 virus was obtained from protein data bank (PDB ID: 6WNP, Resolution: 1.44 Å). The computation molecular docking screening was performed using Autodock Vina software. Flavonoids (rhoifolin, phloretin) show promising results in attaching to the SARS-CoV-2 Mpro, and acts via blocking the 3CLpro. The binding energy (ΔG) of rhoifolin and phloretin interaction with SARS-CoV-2 protease active site was respectively calculated −8.8 kcal/mol and −7.5 kcal/mol. It appears promising that flavonoids exhibited higher binding affinity than favipiravir which considered as reference in this study (binding energy equal to -5.3 kcal/mol) for the SARS-CoV-2 protease. Further research is required to investigate the possible applications of these flavonoid compounds in the treatment of Covid-19.

کليدواژه ها

Flavonoids, SARS_CoV2, Covid-19, Main protease(3CLpro), Molecular docking, Autodock Vina

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, 1400 , مطالعه داکینگ مولکولی فلاونوئیدها علیه پروتئاز اصلی SARS_CoV2 , نخستین همایش بین المللی و سومین همایش ملی ریاضیات زیستی