title: Prediction of anticancer activity of diterpenes isolated from the paraiban flora through a PLS model and molecular surfaces.
abstract: The aim of this work was to predict the anticancer potential of 3 atisane, and 3 trachylobane diterpene compounds extracted from the roots of Xylopia langsdorffiana. The prediction of anticancer activity as expressed against PC-3 tumor cells was made using a PLS model built with 26 diterpenes in the training set. Significant statistical measures were obtained. The six investigated diterpenes were applied to the model and their activities against PC-3 cells were calculated. All the diterpenes were active, with atisane diterpenes showing the higher pICso values. In human prostate carcinoma PC-3 cells, the apoptosis mechanism is related to an inhibition of IKK/NF-KB. Antioxidant potential implies a greater electronic molecular atmosphere (increased donor electron capacity), which can reduce radical reactivity, and facilitate post donation charge accommodation. Molecular surfaces indicated a much greater electronic cloud over atisane diterpenes.
authors.forename: Luciana
authors.initials: L
authors.lastname: Scotti
authors.forename: Marcus T
authors.initials: MT
authors.lastname: Scotti
authors.forename: Hamilton
authors.initials: H
authors.lastname: Ishiki
authors.forename: Francisco J B M
authors.initials: FJ
authors.lastname: Junior
authors.forename: Santos Paula F
authors.initials: SP
authors.lastname: dos
authors.forename: Josean F
authors.initials: JF
authors.lastname: Tavares
authors.forename: Marcelo S
authors.initials: MS
authors.lastname: da Silva
mesh_terms: D000972:Antineoplastic Agents, Phytogenic / Q000494:pharmacology*; D045744:Cell Line, Tumor; D004224:Diterpenes / Q000737:chemistry / Q000494:pharmacology*; D006801:Humans; D016018:Least-Squares Analysis; D008297:Male; D054336:Xylopia / Q000737:chemistry*
chemical_list: D000972:Antineoplastic Agents, Phytogenic; D004224:Diterpenes