title: An application of two MIFs-based tools (Volsurf+ and Pentacle) to binary QSAR: the case of a palinurin-related data set of non-ATP competitive glycogen synthase kinase 3β (GSK-3β) inhibitors.
abstract: VolSurf+ and GRIND descriptors extract the information present in MIFs calculated by GRID: the first are simpler to interpret and generally applied to ADME-Tox topics, whereas the latter are more sophisticated and thus more suited for pharmacodynamics events. Here we present a study which compares binary QSAR models obtained with VolSurf+ descriptors and GRIND for a data set of non-ATP competitive GSK-3β inhibitors chemically related to palinurin for which the biological activity is expressed in binary format. Results suggest not only that the simpler Volsurf+ descriptors are good enough to predict and chemically interpret the investigated phenomenon but also a bioactive conformation of palinurin which may guide future design of ATP non-competitive GSK-3 inhibitors.
authors.affiliation: CASSMedChem Laboratory, DSTF at the Centre for Innovation, Università di Torino, Via Quarello 11, 10135 Torino, Italy.
authors.forename: Giuseppe
authors.initials: G
authors.lastname: Ermondi
authors.forename: Giulia
authors.initials: G
authors.lastname: Caron
authors.forename: Isela Garcia
authors.initials: IG
authors.lastname: Pintos
authors.forename: Michela
authors.initials: M
authors.lastname: Gerbaldo
authors.forename: Manuel
authors.initials: M
authors.lastname: Pérez
authors.forename: Daniel I
authors.initials: DI
authors.lastname: Pérez
authors.forename: Zoila
authors.initials: Z
authors.lastname: Gándara
authors.forename: Ana
authors.initials: A
authors.lastname: Martínez
authors.forename: Generosa
authors.initials: G
authors.lastname: Gómez
authors.forename: Yagamare
authors.initials: Y
authors.lastname: Fall
mesh_terms: D015107:4-Butyrolactone / Q000031:analogs & derivatives* / Q000737:chemistry / Q000494:pharmacology; D000544:Alzheimer Disease / Q000188:drug therapy; D038362:Glycogen Synthase Kinase 3 / Q000037:antagonists & inhibitors* / Q000737:chemistry / Q000378:metabolism*; D000071679:Glycogen Synthase Kinase 3 beta; D006801:Humans; D008954:Models, Biological; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D012984:Software; D013237:Stereoisomerism
chemical_list: C542546:palinurin; C000605506:GSK3B protein, human; D000071679:Glycogen Synthase Kinase 3 beta; D038362:Glycogen Synthase Kinase 3; D015107:4-Butyrolactone