Reference of 546-89-4, As an important bridge between the micro and macro material world, chemistry is one of the main methods and means for humans to understand and transform the material world. 546-89-4, Name is Lithiumacetate, SMILES is CC([O-])=O.[Li+], belongs to benzisoxazole compound. In a article, author is Dash, Radha Charan, introduce new discover of the category.
Scaffold hopping for identification of novel D-2 antagonist based on 3D pharmacophore modelling of illoperidone analogs
The dopamine D-2 receptor is involved in the etiology of a number of disorders, such as Parkinson’s disease, Huntington’s Chorea, tardive dyskinesia and schizophrenia. Antagonism of D-2 receptors is implicated in the treatment of various psychiatric disorders. In order to understand essential structural features required for D-2 antagonism, this research article elaborates on the generation of a four-point 3D pharmacophore model which was extracted from a series of 45 novel 3-[[(aryloxy)alkyl]piperidinyl]-1,2-benzisoxazole derivatives. The best pharmacophore model generated consisted of four PRRR features: a positively charged group (P), and three aromatic rings (R). Based on the model generated, a statistically valid 3D-QSAR with good predictability (Q(2) = 0.756) was derived. For the validation of the pharmacophore hypothesis, active compounds were docked against the 3D structure of the D-2 receptor which was constructed through homology modeling. Further, the derived pharmacophore was used as a query to search the Zinc ‘clean drug-like’ database. Hits retrieved were passed progressively through filters, such as fitness score, predicted activity and docking scores. The resulting hits present new scaffolds with a strong potential for D-2 antagonist.
Reference of 546-89-4, The reactant in an enzyme-catalyzed reaction is called a substrate. Enzyme inhibitors cause a decrease in the reaction rate of an enzyme-catalyzed reaction.I hope my blog about 546-89-4 is helpful to your research.
Reference:
Benzisoxazole – Wikipedia,
,Benzisoxazole – an overview | ScienceDirect Topics