IN SILICO STUDIES ON NEW INDAZOLE DERIVATIVES AS GSK-3β INHIBITORS
Journal Title: International Journal of Pharmacy and Pharmaceutical Sciences - Year 2015, Vol 7, Issue 11
Abstract
Objective: In silico studies were conducted on newly proposed Indazole derivatives as GSK-3β inhibitors to select the best possible drug candidates based on drug properties and bioactivity score of the compounds.Methods: 31 Indazole derivatives and active GSK-3β Indazole inhibitor 3-(5-chloro-1-methyl-indol-3-yl)-4-[1-[3-(triazol-1-yl)propyl]indazol-3-yl]pyrrole-2,5-dione(IC50 of 0.003 μM) were subjected to predict the mutagenic, tumorigenic, irritant, reproductive risks, and drug-relevant properties using OSIRIS Property Explorer. Further bioactivity scores were determined using Molinspiration online tools.Results: The results of new GSK-3β inhibitors were compared with potent GSK-3β Indazole inhibitor to examine the prospective of the optimized compounds. The best possible drug candidates were reported after comprehensive analysis on predicted cLogP, solubility, molecular weight, topological molecular polar surface area (TPSA), drug- likeness, drug score properties and bioactivity score for different human targets like GPCR, ion channel, kinase, nuclear receptor, protease and enzymes.Conclusion: Five compounds 282, 141, 161, 108 and 456 were reported as the best drug like candidates for GSK-3β regulation.Â
Authors and Affiliations
Namachivayam Balakrishnan, Joseph Santhana Raj, Naresh Kandakatla
Keywords
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