Potential Targets of Actein Identified by Systems Chemical Biology Methods

Abstract

Actein is the main active ingredient of medicinal plant Cimicifuga racemosa (L.) 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 gene co‐expression modules were obtained by biclustering. Then, the top 1 % 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.

Benefits of Black Cohosh (Cimicifuga racemosa) for Women Health: An Up-Close and In-Depth Review

“…As with many botanicals, CR is complicated to study due to the absence of standardization of the extract to one or more active ingredients. Certainly, in CR, the active components are ambiguous; nonetheless, the triterpenes of CR are thought to be responsible for its biological action, and hence are used for the relief of PMS [ 29 , 30 ].…”

Modulation of the Proliferative Pathway, Neuroinflammation and Pain in Endometriosis

“…In minor quantities, also present are aromatic acids (ferulic and iso ferulic acids, and methyl esters of caffeic acid), resin, cinnamic acid esters (cimicifugic acid A-F, cimicifugic acid, cimiracemates A-D, piscidic acid, fukiic acid, and fukinolic acid), fatty acids, starch, phytosterol, and sugar [20]. The biological activities shown by AR have been ascribed to alkaloids (anagyrine, quinolinic and quinolizidine alkaloids, baptifolin, methylcystine, magnoflorine, and methyl serotonin), saponins, and triterpenes (23-epi-26-deoxyactein and actein) [21][22][23]. In particular, AR works on the cell cycle by inducing the G 0 /G 1 phase arrest at low concentration and the G 2 /M arrest and apoptosis at high concentration in vitro in hepatocellular carcinoma.…”