title: Theoretical research into anticancer activity of diterpenes isolated from the paraiban flora.
abstract: Many studies of the scientific literature discuss the anticancer activity of diterpenes inhibiting the Akt/IKK/NF-kappaB pro-survival signaling cascade, mainly by the activation of serine/threonine phosphatase PP2A. The aim of this work was to evaluate and compare the anticancer potential of three atisane, three kaurane and three trachylobane diterpenes extracted from the roots of Xylopia langsdorffiana. Thus, we investigated the reactivity (H-L(GAP) parameter), HOMO atmosphere favorable to neutralize the radical reactivity, and the docking of compounds with PP2A. With all approaches, this theoretical study showed that atisane diterpenes have favorable characteristics for antitumor activity, like electron donating ability and greater hydrophilic interactions with the enzyme, by inhibition of Akt/IKK/NF-kappaB, and activation of PP2A.
authors.forename: Hamilton
authors.initials: H
authors.lastname: Ishiki
authors.forename: Francisco J B Mendonça
authors.initials: FJ
authors.lastname: Junior
authors.forename: Paula F
authors.initials: PF
authors.lastname: Santos
authors.forename: Josean F
authors.initials: JF
authors.lastname: Tavares
authors.forename: Josean F
authors.initials: JF
authors.lastname: Tavares
authors.forename: Marcelo S
authors.initials: MS
authors.lastname: Silva
authors.forename: Marcus T
authors.initials: MT
authors.lastname: Scotti
mesh_terms: D000972:Antineoplastic Agents, Phytogenic / Q000737:chemistry* / Q000494:pharmacology*; D003198:Computer Simulation; D004224:Diterpenes / Q000737:chemistry* / Q000494:pharmacology*; D008956:Models, Chemical; D008958:Models, Molecular; D018517:Plant Roots / Q000737:chemistry; D013237:Stereoisomerism; D054336:Xylopia / Q000737:chemistry*
chemical_list: D000972:Antineoplastic Agents, Phytogenic; D004224:Diterpenes