3-chloro-5-(6-(5-fluoropyridin-2-yl)pyrimidin-4-yl)benzonitrile and Central-Nervous-System-Diseases

3-chloro-5-(6-(5-fluoropyridin-2-yl)pyrimidin-4-yl)benzonitrile has been researched along with Central-Nervous-System-Diseases* in 1 studies

Other Studies

1 other study(ies) available for 3-chloro-5-(6-(5-fluoropyridin-2-yl)pyrimidin-4-yl)benzonitrile and Central-Nervous-System-Diseases

Article	Year
E-pharmacophore-based screening of mGluR5 negative allosteric modulators for central nervous system disorder. Computational biology and chemistry, 2019, Volume: 78 Glutamate, a major neurotransmitter in the central nervous system of human, plays a crucial role in various neurological pathways by activating the ligand-gated ion channels such as mGluR and iGluR. Dysfunction of mGluR 5 can cause Alzheimer's disease, Parkinson's disease, epilepsy, depression, anxiety, etc. In the current study, we have developed the energetically optimized pharmacophore model to screen the eMolecules database having more than 6 million compounds with the help of reported cocrystal structure with 3-chloro-5-[6-(5-fluoropyridin-2 yl)pyrimidin-4-yl]benzonitrile (PDB ID: 5CGD). The obtained hits were docked into the allosteric site of the target and further validation of E-pharmacophore was done by enrichment calculations followed by the molecular dynamics simulations to analyze the specific amino acid interactions with the compound present in the allosteric site of the receptor. Topics: Allosteric Regulation; Central Nervous System Diseases; Drug Evaluation, Preclinical; Humans; Ligands; Molecular Dynamics Simulation; Molecular Structure; Pyridines; Pyrimidines; Receptor, Metabotropic Glutamate 5	2019

Article

Year

E-pharmacophore-based screening of mGluR5 negative allosteric modulators for central nervous system disorder.

Computational biology and chemistry, 2019, Volume: 78

Glutamate, a major neurotransmitter in the central nervous system of human, plays a crucial role in various neurological pathways by activating the ligand-gated ion channels such as mGluR and iGluR. Dysfunction of mGluR 5 can cause Alzheimer's disease, Parkinson's disease, epilepsy, depression, anxiety, etc. In the current study, we have developed the energetically optimized pharmacophore model to screen the eMolecules database having more than 6 million compounds with the help of reported cocrystal structure with 3-chloro-5-[6-(5-fluoropyridin-2 yl)pyrimidin-4-yl]benzonitrile (PDB ID: 5CGD). The obtained hits were docked into the allosteric site of the target and further validation of E-pharmacophore was done by enrichment calculations followed by the molecular dynamics simulations to analyze the specific amino acid interactions with the compound present in the allosteric site of the receptor.

Topics: Allosteric Regulation; Central Nervous System Diseases; Drug Evaluation, Preclinical; Humans; Ligands; Molecular Dynamics Simulation; Molecular Structure; Pyridines; Pyrimidines; Receptor, Metabotropic Glutamate 5

2019