این سایت در حال حاضر پشتیبانی نمی شود و امکان دارد داده های نشریات بروز نباشند
Journal of Medicinal Plants and By-products، جلد ۱۴، شماره ۲، صفحات ۱۳۷-۱۴۸
عنوان فارسی
چکیده فارسی مقاله
کلیدواژه‌های فارسی مقاله
عنوان انگلیسی A Virtual Study on the Active Ingredients of Zingiber officinale and Boswellia serrata as Potential Natural Inhibitors of SARS-COV-2 Main Protease Enzyme
چکیده انگلیسی مقاله SARS-CoV-2 is one of the most important novel coronaviruses and was recognized as a major global concern due to the declaration of the pandemic in March 2020. Researchers have attempted to develop antiviral agents against coronavirus, and the Mpro protein may be an effective drug target. To identify potential hit molecules for clinical use, we analyzed the inhibitory effects of phytochemical compounds from ginger and kundur and seven FDA-approved drugs against Mpro. Employing molecular docking and scoring functions, three top phytochemical compounds, gingerone A, astelbin, and L-(-)-catechin, and three reported antiviral drugs, chloroquine, ritonavir, and remdesivir, showed higher interaction profiles. According to the toxicity and ADME properties, L-(−)-catechin and remdesivir were selected for further analysis via MD simulations. The MD results supported by standard analysis (e.g., RMSD, RMSF, Rg, and SASA) revealed that L-(-)-catechin had a greater impact on the Mpro structure than remdesivir. Proteinligand energy calculations via the MM/PBSA method also supported the molecular docking data. Interestingly, our docking studies revealed that L-(-)-catechin has different interactions with Cys145 and His41, which may disrupt the formation of the Cys-His dyad, which is crucial for Mpro protease activity. We believe that due to the significant effect of L-(−)-catechin on the Mpro protein, this compound can be evaluated as a candidate molecule in drug development studies against SARS-CoV-2.
کلیدواژه‌های انگلیسی مقاله SARS-COV-2 main protease,Kundur,Ginger,Docking,MD simulation
نویسندگان مقاله Mehr Ali Mahmood Janlou |
Department of Biophysics, Faculty of Biological Sciences, Gorgan Branch, Islamic Azad University, Gorgan, Iran

Hassan Sahebjamee |
Department of Biophysics, Faculty of Biological Science, Varamin-Pishva Branch, Islamic Azad University, Varamin, I.R. Iran

Hamid Reza Alaei |
Department of Physics, Varamin-Pishva Branch, Islamic Azad University, Varamin, Iran

Mahmoud Heidari |
Department of Biology, Faculty of Science, Gorgan Branch, Islamic Azad University, Gorgan, Iran

نشانی اینترنتی https://jmpb.areeo.ac.ir/article_132325_82d75a1684edcca8bec58412441550d1.pdf
فایل مقاله فایلی برای مقاله ذخیره نشده است
کد مقاله (doi)
زبان مقاله منتشر شده en
موضوعات مقاله منتشر شده
نوع مقاله منتشر شده
برگشت به: صفحه اول پایگاه   |   نسخه مرتبط   |   نشریه مرتبط   |   فهرست نشریات