title: Designing allosteric modulators for active conformational state of m-glutamate G-protein coupled receptors.
abstract: G-protein coupled receptors (GPCRs) are found to be attractive drug targets for the treatment of various neuronal diseases. Allosteric modulators have their role in enhancing or suppressing the effect of glutamate on mGluRs. Structure of mGluR1 was generated with the help of Modeller software by considering human B2-adrenergic GPCR protein as template. Structure of various already known drug molecules were used for similarity search in the ZINC database and a large number of similar molecules were obtained, than filtering of these molecules were done by applying drug features. Molecules were screened by Molegro Virtual Docking program and numbers of novel molecules were generated by using LigBuilder software. Finally 16 novel drug candidates were selected, which were showing better results than the seed molecule and previously known modulators. These results will help in designing and synthesis of better drugs against diseases like Epilepsy and Parkinson's.
authors.affiliation: Indian Institute of Information Technology Allahabad, Derogate, Jhalwa, Allahabad-211012, India.
authors.forename: Ankur
authors.initials: A
authors.lastname: Omer
authors.forename: Cvs Siva
authors.initials: CS
authors.lastname: Prasad