A Novel Approach to Active Compounds Identification Based on Support Vector Regression Model and Mean Impact Value. (4th April 2013)

• Record Type: Journal Article
• Authors: Jiang, Jian‐Lan; Su, Xin; Zhang, Huan; Zhang, Xiao‐Hang; Yuan, Ying‐Jin
• Is Part Of: Chemical biology & drug design. Volume 81:Number 5(2013:May)
• Page Start: 650
• Page End: 657
• Publication Date: 2013-04-04
• Subjects: active compounds identification -- Curcuma longa L. -- cytotoxicity -- mean impact value -- support vector regression model; Drugs -- Design -- Periodicals; Pharmaceutical chemistry -- Periodicals; Biochemistry -- Periodicals; 615.19005
• DOI: 10.1111/cbdd.12111
• Languages: English
• ISSNs: 1747-0277

Abstract

Abstract : Traditionally, active compounds were discovered from natural product extracts by bioassay‐guided fractionation, which was with high cost and low efficiency. A well‐trained support vector regression model based on mean impact value was used to identify lead active compounds on inhibiting the proliferation of the HeLa cells in curcuminoids from Curcuma longa L. Eight constituents possessing the high absolute mean impact value were identified to have significant cytotoxicity, and the cytotoxic effect of these constituents was partly confirmed by subsequent MTT (3‐(4, 5‐dimethylthiazol‐2‐yl)‐2, 5‐diphenyltetrazolium bromide) assays and previous reports. In the dosage range of 0.2–211.2, 0.1–140.2, 0.2–149.9 μm, 50% inhibiting concentrations (IC50 ) of curcumin, demethoxycurcumin, and bisdemethoxycurcumin were 26.99 ± 1.11, 19.90 ± 1.22, and 35.51 ± 7.29 μm, respectively. It was demonstrated that our method could successfully identify lead active compounds in curcuminoids from Curcuma longa L. prior to bioassay‐guided separation. The use of a support vector regression model combined with mean impact value analysis could provide an efficient and economical approach for drug discovery from natural products. Abstract : We handled a nonlinear case using a well‐trained SVR model based on MIV. Eight constituents with significant cytotoxicity were identified from Curcuma longa L. prior to bioassay‐guided separation. The cytotoxicity of the constituents was partly confirmed by the MTT assays and the previous reports.