title: QSAR, docking, and CoMFA studies of GSK3 inhibitors.
abstract: GSK-3 inhibitors are interesting candidates to develop Anti-Alzheimer compounds. GSK-3β are also interesting as Anti-parasitic compounds active against Plasmodium falciparum, Trypanosoma brucei, and Leishmania donovani; the causative agents for Malaria, African Trypanosomiasis and Leishmaniosis. The high number of possible candidates creates the necessity of Quantitative Structure-Activity Relationship models in order to guide the GSK3 (glycogen synthase kinase 3 inhibitor) synthesis. In this work, we revised different computational studies for a very large and heterogeneous series of GSK-3Is. First, we revised QSAR studies with conceptual parameters such as flexibility of rotation, probability of availability, etc. we then used the method of regression analysis and QSAR studies in order to understand the essential structural requirement for binding with receptor. Next, we reviewed 3D-QSAR, CoMFA and CoMSIA with different compounds to find out the structural requirements for GSK-3 inhibitory activity.
authors.affiliation: Department of Organic Chemistry, University of Vigo, Spain. iselapintos@yahoo.es
authors.forename: Isela
authors.initials: I
authors.lastname: García
authors.forename: Yagamare
authors.initials: Y
authors.lastname: Fall
authors.forename: Generosa
authors.initials: G
authors.lastname: Gómez
mesh_terms: D000544:Alzheimer Disease / Q000188:drug therapy; D004791:Enzyme Inhibitors / Q000737:chemistry / Q000494:pharmacology; D038362:Glycogen Synthase Kinase 3 / Q000037:antagonists & inhibitors* / Q000737:chemistry / Q000378:metabolism; D000071679:Glycogen Synthase Kinase 3 beta; D006801:Humans; D008958:Models, Molecular; D008968:Molecular Conformation; D010272:Parasitic Diseases / Q000188:drug therapy; D011485:Protein Binding; D021281:Quantitative Structure-Activity Relationship; D012044:Regression Analysis; D013329:Structure-Activity Relationship
chemical_list: D004791:Enzyme Inhibitors; C000605506:GSK3B protein, human; D000071679:Glycogen Synthase Kinase 3 beta; D038362:Glycogen Synthase Kinase 3