In silico approach to explore the mechanism of bioactive ingredients from Belamcandae rhizoma against COVID-19

• 作者: Jin-Hong Lin Xiao-Jian Li Xun Song Zhen-Dan He Zi-Wei Hu
• 来源期刊: 亚洲毒理学研究
• 学科: 医学
• 关键词: Belamcandae rhizoma COVID-19 Network pharmacology MECHANISM Molecular docking
• 年，卷（期）: 2020,（4）
• 页码范围: 130-142
• 页数: 13页
• 分类号: R28

摘要

Background:To date,the epidemic of COVID-19,which result from newly discovered virus named SARS-CoV-2,has spawned a heavy economic loss and continued to claim tens of thousands of lives.It’s urgent now that develop an ideal agent for suppressing the lifecycle of coronavirus while alleviate collateral severe inflammatory response.Belamcandae rhizoma,an herb which documented in various Chinese traditional medicine prescription,was reported to have effects of antiviral,anti-inflammatory and antipyretic.However,the relationship and related molecular mechanism between Belamcandae rhizoma and coronavirus are still unknown.Methods:Here,we achieved 14 kernel compounds from Belamcandae rhizoma and 261 validated“novel coronavirus pneumonia”correlative gene targets using a series of databases.Results:Subsequently,the pharmacology network and protein-protein interaction cluster,which constructed by the 20 overlapped genes targets between Belamcandae rhizoma and COVID-19,demonstrated that IL10,PTGS2,IL6,MAPK1,MAPK14 and CASP3 were as key targets in the treatment.The potential molecular mechanism involved IL-17,JAK-STAT and MAPK signaling pathways gained from gene enrichment analysis attract our attention.Molecular docking with 3CLpro of SARS-CoV-2 further suggested that luteolin and dinatin were the most bioactive compounds of Belamcandae rhizoma,among which luteolin connected with the maximum number of gene targets in above pharmacology network.Conclusion:Taken together,these findings provide deep insight into the putative therapeutic targets and underlying mechanism for COVID-19 treatment.