title: Novel anti-tumour barringenol-like triterpenoids from the husks of Xanthoceras sorbifolia Bunge and their three dimensional quantitative structure activity relationships analysis.
abstract: The high edible oil content of Xanthoceras sorbifolia Bunge seeds contributes to its economic value. In this study, we analysed the barrigenol-like triterpenoids derived from X. sorbifolia husks. We also identified anti-tumour agents that could enhance the health benefits and medicinal value of X. sorbifolia. We isolated 10 barrigenol triterpenoids, including six new compounds (1-6) and four known compounds (7-10). New compounds 3 and 5 showed significant inhibitory activity against the proliferation of three human tumour cell lines, namely, HepG2, HCT-116 and U87-MG. We determined the relationship between the structures and inhibitory activity of 25 barrigenol triterpenoids and 15 penta-cyclic triterpenoids through analysis of three-dimensional quantitative structure activity relationships (3D-QSAR). The isolation of novel barrigenol derivatives with anti-tumour activity from X. sorbifolia implied that husks of this plant may be a good source of anti-tumour agents.
authors.affiliation: Key Laboratory of Structure-Based Drug Design & Discovery of Ministry of Education, Shenyang Pharmaceutical University, Shenyang 110016, People's Republic of China.
authors.forename: Da
authors.initials: D
authors.lastname: Wang
authors.affiliation: Key Laboratory of Structure-Based Drug Design & Discovery of Ministry of Education, Shenyang Pharmaceutical University, Shenyang 110016, People's Republic of China.
authors.forename: Dan
authors.initials: D
authors.lastname: Su
authors.affiliation: Key Laboratory of Structure-Based Drug Design & Discovery of Ministry of Education, Shenyang Pharmaceutical University, Shenyang 110016, People's Republic of China.
authors.forename: Bin
authors.initials: B
authors.lastname: Yu
authors.affiliation: Dalian American International School Grade 11, Dalian 116000, People's Republic of China.
authors.forename: Chuming
authors.initials: C
authors.lastname: Chen
authors.affiliation: Key Laboratory of Structure-Based Drug Design & Discovery of Ministry of Education, Shenyang Pharmaceutical University, Shenyang 110016, People's Republic of China.
authors.forename: Li
authors.initials: L
authors.lastname: Cheng
authors.affiliation: Key Laboratory of Structure-Based Drug Design & Discovery of Ministry of Education, Shenyang Pharmaceutical University, Shenyang 110016, People's Republic of China.
authors.forename: Xianzhe
authors.initials: X
authors.lastname: Li
authors.affiliation: Department of Pharmacy, 210th Hospital of People's Liberation Army, Dalian 116021, People's Republic of China.
authors.forename: Ronggang
authors.initials: R
authors.lastname: Xi
authors.affiliation: Key Laboratory of Structure-Based Drug Design & Discovery of Ministry of Education, Shenyang Pharmaceutical University, Shenyang 110016, People's Republic of China. Electronic address: sypugaohy@163.com.
authors.forename: Huiyuan
authors.initials: H
authors.lastname: Gao
authors.affiliation: Department of Pharmacy, 210th Hospital of People's Liberation Army, Dalian 116021, People's Republic of China. Electronic address: wxbbenson0653@163.com.
authors.forename: Xiaobo
authors.initials: X
authors.lastname: Wang
mesh_terms: D000972:Antineoplastic Agents, Phytogenic / Q000737:chemistry / Q000302:isolation & purification / Q000494:pharmacology*; D045744:Cell Line, Tumor; D006801:Humans; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship; D029631:Sapindaceae / Q000737:chemistry*; D012639:Seeds / Q000737:chemistry*; D014315:Triterpenes / Q000737:chemistry / Q000302:isolation & purification / Q000494:pharmacology*
chemical_list: D000972:Antineoplastic Agents, Phytogenic; D014315:Triterpenes
keywords: Antitumor activities; Barrigenol-type triterpenoid; CoMFA; CoMSIA; Health benefits; Xanthoceras sorbifolia Bunge