QSAR, docking, and CoMFA studies of GSK3 inhibitors

Current Pharmaceutical Design
Isela GarcíaGenerosa Gómez

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.

Citations

Sep 29, 2012·Current Pharmaceutical Design·Andrey Voronkov, Stefan Krauss
Jun 1, 2017·Expert Opinion on Drug Discovery·Tao WangLi-Rong Yang
Jan 25, 2012·International Journal of Molecular Sciences·Uzma MahmoodWolfgang Voelter
Apr 18, 2018·Current Drug Discovery Technologies·Kirtee Baheti, Mayura Kale
Jun 17, 2014·Oncotarget·James A McCubreyMelchiorre Cervello
Apr 24, 2012·Chemical Reviews·Reem SmoumMorris Srebnik

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