In silico evidence implicating novel mechanisms of Prunella vulgaris L. as a potential botanical drug against COVID-19-associated acute kidney injury

作者全名："Yang, Xue-Ling; Wang, Chun-Xuan; Wang, Jia-Xing; Wu, Shi-Min; Yong, Qing; Li, Ke; Yang, Ju-Rong"

作者地址："[Yang, Xue-Ling; Wang, Chun-Xuan; Yang, Ju-Rong] Chongqing Med Univ, Dept Nephrol, Affiliated Hosp 3, Chongqing, Peoples R China; [Wang, Jia-Xing; Yong, Qing; Li, Ke] Xi An Jiao Tong Univ, Affiliated Hosp 2, Core Res Lab, Xian, Peoples R China; [Wu, Shi-Min] Beijing Univ Chem Technol, Coll Life Sci & Technol, Beijing Key Lab Bioproc, Beijing, Peoples R China"

通信作者："Yang, JR (通讯作者)，Chongqing Med Univ, Dept Nephrol, Affiliated Hosp 3, Chongqing, Peoples R China.; Li, K (通讯作者)，Xi An Jiao Tong Univ, Affiliated Hosp 2, Core Res Lab, Xian, Peoples R China."

来源：FRONTIERS IN PHARMACOLOGY

ESI学科分类：PHARMACOLOGY & TOXICOLOGY

WOS号：WOS:001013694500001

JCR分区：Q1

影响因子：4.4

年份：2023

卷号：14

期号：　

开始页：　

结束页：　

文献类型：Article

关键词：COVID-19; acute kidney injury; cytokine storm; network pharmacology; molecular docking

摘要："COVID-19-associated acute kidney injury (COVID-19 AKI) is an independent risk factor for in-hospital mortality and has the potential to progress to chronic kidney disease. Prunella vulgaris L., a traditional Chinese herb that has been used for the treatment of a variety of kidney diseases for centuries, could have the potential to treat this complication. In this study, we studied the potential protective role of Prunella vulgaris in COVID-19 AKI and explored its specific mechanisms applied by network pharmacology and bioinformatics methods. The combination of the protein-protein interaction network and Gene Ontology and Kyoto Encyclopedia of Genes and Genomes enrichment -target gene network revealed eight key target genes (VEGFA, ICAM1, IL6, CXCL8, IL1B, CCL2, IL10 and RELA). Molecular docking showed that all these eight gene-encoded proteins could be effectively bound to three major active compounds (quercetin, luteolin and kaempferol), thus becoming potential therapeutic targets. Molecular dynamics simulation also supports the binding stability of RELA-encoded protein with quercetin and luteolin. Together, our data suggest that IL6, VEGFA, and RELA could be the potential drug targets by inhibiting the NF-?B signaling pathway. Our in silico studies shed new insights into P. vulgaris and its ingredients, e.g., quercetin, as potential botanical drugs against COVID-19 AKI, and warrant further studies on efficacy and mechanisms."

基金机构："National Natural Science Foundation of China [82270723, 81770682]; Chongqing Talent Program Project [cstc2021ycjh-bgzxm0090]"

基金资助正文："Funding This work was financially supported by the National Natural Science Foundation of China, Grant/Award Numbers: 82270723, 81770682 and the Chongqing Talent Program Project, Grant/Award Number: cstc2021ycjh-bgzxm0090."