Computer-aided design of negative allosteric modulators of metabotropic glutamate receptor 5 (mGluR5): Comparative molecular field analysis of aryl ether derivatives
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Date
2016
Journal Title
Journal ISSN
Volume Title
Publisher
Elsevier Ltd
Abstract
The metabotropic glutamate receptors (mGlu receptors) have emerged as attractive targets for number of neurological and psychiatric disorders. Recently, mGluR5 negative allosteric modulators (NAMs) have gained considerable attention in pharmacological research. Comparative molecular field analysis (CoMFA) was performed on 73 analogs of aryl ether which were reported as mGluR5 NAMs. The study produced a statistically significant model with high correlation coefficient and good predictive abilities. ? 2016
Description
Keywords
Alkyl Aryl Ether, Metabotropic Receptor 5, Ether Derivative, Metabotropic Receptor 5, Protein Binding, Allosterism Binding Site, Chemical Structure, Comparative Molecular Field Analysis, Computer Aided Design, Mental Disease, Process Optimization, Quantitative Analysis, Static Electricity, Structure Activity Relation, Allosterism, Chemistry, Computer Aided Design, Conformation, Ic50, Metabolism, Quantitative Structure Activity Relation, Allosteric Regulation, Computer-Aided Design, Eth
Citation
Selvam, C., Thilagavathi, R., Narasimhan, B., Kumar, P., Jordan, B. C., & Ranganna, K. (2016). Computer-aided design of negative allosteric modulators of metabotropic glutamate receptor 5 (mGluR5): Comparative molecular field analysis of aryl ether derivatives. Bioorganic and Medicinal Chemistry Letters, 26(4), 1140-1144. doi: 10.1016/j.bmcl.2016.01.051