چکیده

Nowadays, countries all over the world encounters a huge health crisis by the COVID-19 pandemic, while no specific effective treatment has been introduced for COVID-19 yet. Thus, there is an urgent need to find specific drugs that can selectively bind and inhibit SARS-CoV-2 enzymes. SARS-CoV-2 RNA polymerase is involved in viral replication and identified as a crucial target for drug discovery. RNA polymerase inhibitors gave many promising results in terms of their efficacy against different viral infections. Molecular docking is widely used in drug discovery, as well as in idenfying protein interaction with small molecules. Here, boswellic acid, one of the bioactive molecule from boswellia (frankincense) was surveyed as a ligand for SARS-CoV-2 RNA polymerase using molecular docking method. Frankincense is an oleo gum-resin from Boswellia serrata (Olibanum tree). Anti-inflammatory, expectorant, antiseptic, and even anxiolytic and anti-neurotic effects are some of the pharmacological properties for frankincense. In this research, the interaction of SARS-CoV-2 RNA polymerase and boswellic acid as the enzyme inhibitor was studied. SARS-COV-2 RNA polymerase enzyme structure was obtained from protein data bank (PDB ID: 7D4F, Resolution: 2.57 Å). Molecular Docking simulations of boswellic acid were performed using Autodock Vina. The binding energy (ΔG) of boswellic acid interaction with SARS-CoV-2 RNA polymerase active site was obtained as -8.4 kcal/mol. It is promising that boswellic acid exhibited higher binding affinity than remdesivir, which considered as reference in this study (binding energy equal to -7.5 kcal/mol) for the SARS-CoV-2 RNA polymerase. Based on our results, boswellic acid can be potentially considerd as a treatment for COVID-19. Advanced supporting researches should be carried out on this natural compound.

کليدواژه ها

Boswellia serrate, Frankincense, Olibanum, COVID-19, RNA polymerase, Molecular Docking, Autodock vina

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, 1400 , مطالعه ي داكينگ مولكولي بوسوليك اسيد عليه RNA پلیمراز SARS_Cov_2 , نخستین همایش بین المللی و سومین همایش ملی ریاضیات زیستی