Chemistry, like all the natural sciences, begins with the direct observation of nature— in this case, of matter. 79-14-1, Name is 2-Hydroxyacetic acid, SMILES is O=C(O)CO, in an article , author is Dash, Radha Charan, once mentioned of 79-14-1, Quality Control of 2-Hydroxyacetic acid.
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.
But sometimes, even after several years of basic chemistry education, it is not easy to form a clear picture on how they govern reactivity! 79-14-1, you can contact me at any time and look forward to more communication. Quality Control of 2-Hydroxyacetic acid.
Reference:
Benzisoxazole – Wikipedia,
,Benzisoxazole – an overview | ScienceDirect Topics