机构:[1]Research Center of Integrative Medicine, School of Basic Medical Science, Guangzhou University of ChineseMedicine, Guangzhou, 510006, China[2]Department of Pathology, Guangzhou University of Chinese Medicine,Guangzhou, 510006, China[3]Department of Biochemistry, Guangzhou University of Chinese Medicine, Guangzhou,510006, China[4]Department of Anaesthesia and Intensive Care, The Chinese University of Hong Kong, Hong Kong,999077, China[5]The Second Clinical College, Guangzhou University of Chinese Medicine, Guangzhou, 510006, China广东省中医院中药物质基础研究团队科研人事处大德路总院
Systemic or local inflammation drives the pathogenesis of various human diseases. Small compounds with anti-inflammatory properties hold great potential for clinical translation. Over recent decades, many compounds have been screened for their action against inflammation-related targets. Databases that integrate the physicochemical properties and bioassay results of these compounds are lacking. We created an "Anti-Inflammatory Compounds Database" (AICD) to deposit compounds with potential anti-inflammation activities. A total of 232 inflammation-related targets were recruited by the AICD. Gene set enrichment analysis showed that these targets were involved in various human diseases. Bioassays of these targets were collected from open-access databases and adopted to extract 79,781 small molecules with information on chemical properties, candidate targets, bioassay models and bioassay results. Principal component analysis demonstrated that these deposited compounds were closely related to US Food and Drug Administration-approved drugs with respect to chemical space and chemical properties. Finally, pathway-based screening for drug combination/ multi-target drugs provided a case study for drug discovery using the AICD. The AICD focuses on inflammation-related drug targets and contains substantial candidate compounds with high chemical diversity and good drug-like properties.
基金:
start-up support for scientific research of Xinglin Young Scholar in Guangzhou University of Chinese Medicine [A1-AFD018161Z04]; National Natural Science Foundation of ChinaNational Natural Science Foundation of China [81773953]; Guangdong Provincial Hospital of Chinese Medicine Science and Technology Research Program [YN2016MJ06]; Guangdong Science and Technology project [2016A020226010]; National Undergraduate Training Programs for Innovation and Entrepreneurship [201810572065]
第一作者机构:[1]Research Center of Integrative Medicine, School of Basic Medical Science, Guangzhou University of ChineseMedicine, Guangzhou, 510006, China[2]Department of Pathology, Guangzhou University of Chinese Medicine,Guangzhou, 510006, China
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通讯作者:
推荐引用方式(GB/T 7714):
Wang Kun,Xiao Jianyong,Liu Xiaodong,et al.AICD: an integrated anti-inflammatory compounds database for drug discovery[J].SCIENTIFIC REPORTS.2019,9:doi:10.1038/s41598-019-44227-x.
APA:
Wang, Kun,Xiao, Jianyong,Liu, Xiaodong,Jiang, Zhuqiao,Zhan, Yujuan...&Gu, Jiangyong.(2019).AICD: an integrated anti-inflammatory compounds database for drug discovery.SCIENTIFIC REPORTS,9,
MLA:
Wang, Kun,et al."AICD: an integrated anti-inflammatory compounds database for drug discovery".SCIENTIFIC REPORTS 9.(2019)