title: Relationship of chemical structure to in vitro anti-inflammatory activity of tirucallane triterpenoids from the stem barks of Aphanamixis grandifolia.
abstract: A series of tirucallane triterpenoids isolated from the stem barks of Aphanamixis grandifolia were assessed for their anti-inflammatory activity, exhibiting from weak to strong anti-inflammatory activity, by testing their inhibitory effects on nitric oxide (NO) production and tumor necrosis factor-α (TNF-α) level in lipopolysaccharide (LPS) induced RAW264.7 murine macrophages. To explore the relationship between the structures and anti-inflammatory activity, a vast pool of molecular descriptors for each isolate were calculated. Genetic algorithms (GA) or simulated annealing (SA) based partial least squares (GA-PLS and SA-PLS) algorithms identified some important descriptor combinations, which were correlated with both sets of the anti-inflammatory data by partial least squares 2 (PLS2) method. S-Plot was used to visualize the descriptor influence in the PLS2 model, disclosed five most important molecular descriptors, nOHt, RDF150m, lip_violation, Mor32m and JhetZ.
authors.affiliation: State Key Laboratory of Natural Medicines, Department of Natural Medicinal Chemistry, China Pharmaceutical University, 24 Tong Jia Xiang, Nanjing 210009, People's Republic of China.
authors.forename: Chao
authors.initials: C
authors.lastname: Guo
authors.forename: Jun-Song
authors.initials: JS
authors.lastname: Wang
authors.forename: Yao
authors.initials: Y
authors.lastname: Zhang
authors.forename: Lei
authors.initials: L
authors.lastname: Yang
authors.forename: Peng-Ran
authors.initials: PR
authors.lastname: Wang
authors.forename: Ling-Yi
authors.initials: LY
authors.lastname: Kong
mesh_terms: D000465:Algorithms; D000893:Anti-Inflammatory Agents / Q000737:chemistry* / Q000494:pharmacology*; D066298:In Vitro Techniques; D029582:Meliaceae / Q000737:chemistry*; D018547:Plant Stems / Q000737:chemistry*; D013329:Structure-Activity Relationship; D014315:Triterpenes / Q000302:isolation & purification / Q000494:pharmacology*
chemical_list: D000893:Anti-Inflammatory Agents; D014315:Triterpenes; C514393:tirucallane