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A Virtual Study on the Active Ingredients of Zingiber officinale and Boswellia Serrate as Potential Natural Inhibitors of SARS-COV-2 main Protease Enzyme | ||
| Journal of Medicinal plants and By-Products | ||
| مقالات آماده انتشار، پذیرفته شده، انتشار آنلاین از تاریخ 24 آبان 1403 اصل مقاله (1.69 M) | ||
| نوع مقاله: Research Paper | ||
| شناسه دیجیتال (DOI): 10.22034/jmpb.2024.365268.1670 | ||
| نویسندگان | ||
| Mehr Ali Mahmood Janlou* 1، 2؛ Hassan Sahebjamee3؛ Hamid Reza Alaei4؛ Mahmoud Heidari5 | ||
| 1Department of Biophysics, Faculty of Biological Sciences, Gorgan Branch, Islamic Azad University, Gorgan, Iran | ||
| 2Medicinal Plants Research Center, Gorgan Branch, Islamic Azad University, Gorgan, Iran | ||
| 3Department of Biophysics, Faculty of Biological Science, Varamin-Pishva Branch, Islamic Azad University, Varamin, I.R. Iran | ||
| 4Department of Physics, Varamin-Pishva Branch, Islamic Azad University, Varamin, I.R Iran | ||
| 5Department of Biology, Faculty of Science, Gorgan Branch, Islamic Azad University, Gorgan, Iran | ||
| چکیده | ||
| 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. | ||
| کلیدواژه‌ها | ||
| SARS-COV-2 main protease؛ Kundur؛ Ginger؛ Docking؛ MD simulation | ||
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آمار تعداد مشاهده مقاله: 47 تعداد دریافت فایل اصل مقاله: 69 |
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