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Nutt, which has been reported to have various pharmacological effects, but the mechanism of actein remains undetermined. In this study, systems chemical biology methods were used to predict the targets and elucidate the pharmacological mechanisms of actein. First, 54\u2005gene co\u2010expression modules were obtained by biclustering. Then, the top 1\u2009% agents with the highest regulatory similarity were screened out to be highly functionally similar to actein. Finally, the results of molecular docking and molecular dynamics simulation showed that actein has a stronger interaction with eight targets than original ligands. It suggests that the antipsychotic effect of actein probably occurs by targeting the key residues of the eight receptors, which are compatible with previously reported information. This study not only provides predicted targets of actein, but also a new method for exploring the mechanisms of other natural products in drug discovery.<\/jats:p>","DOI":"10.1002\/cmdc.201900499","type":"journal-article","created":{"date-parts":[[2019,12,4]],"date-time":"2019-12-04T08:01:46Z","timestamp":1575446506000},"page":"473-480","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["Potential Targets of Actein Identified by Systems Chemical Biology Methods"],"prefix":"10.1002","volume":"15","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-2722-7307","authenticated-orcid":false,"given":"Xuan","family":"Liao","sequence":"first","affiliation":[{"name":"Hubei Key Laboratory of Agricultural Bioinformatics, College of Informatics Huazhong Agricultural University  Wuhan 430070 China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Qing\u2010Ye","family":"Zhang","sequence":"additional","affiliation":[{"name":"Hubei Key Laboratory of Agricultural Bioinformatics, College of Informatics Huazhong Agricultural University  Wuhan 430070 China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Lei","family":"Xu","sequence":"additional","affiliation":[{"name":"Institute of Bioinformatics and Medical Engineering School of Electrical and Information Engineering Jiangsu University of Technology  Changzhou 213001 China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Hong\u2010Yu","family":"Zhang","sequence":"additional","affiliation":[{"name":"Hubei Key Laboratory of Agricultural Bioinformatics, College of Informatics Huazhong Agricultural University  Wuhan 430070 China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2019,12,20]]},"reference":[{"key":"e_1_2_7_1_1","volume-title":"Pharmacognosy, phytochemistry, medicinal plants","author":"Bruneton J.","year":"1995"},{"key":"e_1_2_7_2_1","doi-asserted-by":"publisher","DOI":"10.1007\/s10295-018-2115-4"},{"key":"e_1_2_7_3_1","doi-asserted-by":"publisher","DOI":"10.1038\/nrd1657"},{"key":"e_1_2_7_4_1","doi-asserted-by":"publisher","DOI":"10.1021\/np068054v"},{"key":"e_1_2_7_5_1","doi-asserted-by":"publisher","DOI":"10.1039\/C3MD00276D"},{"key":"e_1_2_7_6_1","doi-asserted-by":"publisher","DOI":"10.1023\/A:1009654300686"},{"key":"e_1_2_7_7_1","doi-asserted-by":"publisher","DOI":"10.1002\/ijc.22897"},{"key":"e_1_2_7_8_1","first-page":"93","volume":"7","author":"McKenna D. 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