Computational and in vitro evaluation of sumac-derived ?Rutan compounds towards Sars-CoV-2 Mpro inhibition
文献类型：期刊论文
| 作者 | Kayumov, Muzaffar8; Marimuthu, Parthiban6,7; Razzokov, Jamoliddin3,4,5; Mukhamedov, Nurkhodja2,8; Asrorov, Akmal8; Berdiev, Nodir S.8; Ziyavitdinov, Jamolitdin F.8; Yashinov, Ansor1,8; Oshchepkova, Yuliya8; Salikhov, Shavkat8 |
| 刊名 | FRONTIERS IN PHARMACOLOGY
 |
| 出版日期 | 2025-02-04 |
| 卷号 | 16页码:16 |
| 关键词 | Rutan SARS-CoV-2 M-pro docking MD simulations in vitro analysis |
| DOI | 10.3389/fphar.2025.1518463 |
| 通讯作者 | Kayumov, Muzaffar(mqayumov0808@gmail.com) ; Marimuthu, Parthiban(parthiban.marimuthu@abo.fi) |
| 英文摘要 | The emergence of the SARS-CoV-2 virus caused the COVID-19 outbreak leading to a global pandemic. Natural substances started being screened for their antiviral activity by computational and in-vitro techniques. Here, we evaluated the anti-SARS-CoV-2 main protease (Mpro) efficacy of (c) Rutan, which contains five polyphenols (R5, R6, R7, R7', and R8) extracted from sumac Rhus coriaria L. We obtained three fractions after large-scale purification: fraction 1 held R5, fraction 2 consisted of R6, R7 and R7', and fraction 3 held R8. In vitro results showed their anti-Mpro potential: IC50 values of R5 and R8 made 42.52 mu M and 5.48 mu M, respectively. Further, we studied Mpro-polyphenol interactions by in silico analysis to understand mechanistic extrapolation of Rutan binding nature with Mpro. We extensively incorporated a series of in silico techniques. Initially, for the docking protocol validation, redocking of the co-crystal ligand GC-376* to the binding pocket of Mpro was carried out. The representative docked complexes were subjected to long-range 500 ns molecular dynamics simulations. The binding free energy (BFE in kcal/mol) of components were calculated as follows: R8 (-104.636) > R6 (-93.754) > R7' (-92.113) > R5 (-81.115) > R7 (-67.243). In silico results of R5 and R8 correspond with their in vitro outcomes. Furthermore, the per-residue decomposition analysis showed C145, E166, and Q189 residues as the hotspot residues for components contributing to maximum BFE energies. All five components effectively interact with the catalytic pocket of Mpro and form stable complexes that allow the estimation of their inhibitory activity. Assay kit analyses revealed that Rutan and its components have effective anti-SARS-CoV-2 Mpro inhibitory activity. |
| WOS关键词 | ACCURATE DOCKING ; MOLECULES ; PROTEIN ; GLIDE ; POLYPHENOL ; PREDICTION |
| 资助项目 | Biocenter Finland ; Joe, Pentti and Tor Borg Memorial Fund 2021 ; Juhani Ahon Laaketieteen Tutkimussaatio sr ; CSC-IT Center for Science[2000461] ; Ministry of Higher Education, Science and Innovation of the Republic of Uzbekistan[F-FA-2021-359] |
| WOS研究方向 | Pharmacology & Pharmacy |
| 语种 | 英语 |
| WOS记录号 | WOS:001424224600001 |
| 出版者 | FRONTIERS MEDIA SA |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/316263]  |
| 专题 | 中国科学院上海药物研究所 |
| 通讯作者 | Kayumov, Muzaffar; Marimuthu, Parthiban |
| 作者单位 | 1.Chinese Acad Sci, Shanghai Inst Mat Med, Shanghai, Peoples R China 2.Natl Univ Uzbekistan, Dept Nat Cpds & Appl Chem, Tashkent, Uzbekistan 3.Tashkent State Tech Univ, Dept Biotechnol, Tashkent, Uzbekistan 4.Shakhrisabz State Pedag Inst, Dept Nat Sci, Shahrisabz, Uzbekistan 5.Natl Res Univ TIIAME, Inst Fundamental & Appl Res, Tashkent, Uzbekistan 6.Saveetha Inst Med & Tech Sci, Saveetha Med Coll, Ctr Global Hlth Res, Chennai, India 7.Abo Akad Univ, Fac Sci & Engn, Struct Bioinformat Lab SBL Biochem, Pharmaceut Sci Lab PSL Pharm, Turku, Finland 8.AS Uzbekistan, Inst Bioorgan Chem, Tashkent, Uzbekistan |
| 推荐引用方式 GB/T 7714 | Kayumov, Muzaffar,Marimuthu, Parthiban,Razzokov, Jamoliddin,et al. Computational and in vitro evaluation of sumac-derived ?Rutan compounds towards Sars-CoV-2 Mpro inhibition[J]. FRONTIERS IN PHARMACOLOGY,2025,16:16. |
| APA | Kayumov, Muzaffar.,Marimuthu, Parthiban.,Razzokov, Jamoliddin.,Mukhamedov, Nurkhodja.,Asrorov, Akmal.,...&Mirzaakhmedov, Sharafitdin.(2025).Computational and in vitro evaluation of sumac-derived ?Rutan compounds towards Sars-CoV-2 Mpro inhibition.FRONTIERS IN PHARMACOLOGY,16,16. |
| MLA | Kayumov, Muzaffar,et al."Computational and in vitro evaluation of sumac-derived ?Rutan compounds towards Sars-CoV-2 Mpro inhibition".FRONTIERS IN PHARMACOLOGY 16(2025):16. |
入库方式： OAI收割
来源：上海药物研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。