New Advances in Chemical Research in 2021, Chemo-enzymatic cascade processes are invaluable due to their ability to rapidly construct high-value products from available feedstock chemicals in a one-pot relay manner. 29679-58-1, Name is 2-(3-Phenoxyphenyl)propanoic acid, molecular formula is C15H14O3, belongs to isothiazole compound. In a document, author is Pasha, Fahran Ahmad, introduce the new discover, HPLC of Formula: https://www.ambeed.com/products/29679-58-1.html.
Isothiazole-carboxamidines are potent ATP competitive checkpoint kinases (Chk2) inhibitors. Three-dimensional quantitative structure-activity relationship models were developed using comparative molecular field analysis and comparative molecular similarity indices analysis. The study was performed using three different geometrical methods. In geometrical method-1, molecules were fully optimized by PM3 Hamiltonian and aligned using common substructure. This alignment was subsequently used for Ligand-based comparative molecular field analysis and comparative molecular similarity indices analysis. In receptor-guided analyses, the receptor coordinates were obtained from public domine (PDB 2cn8). The molecule-7 was docked into receptor protein using FlexX and two plausible binding modes were identified. These modes were used as templates for geometrical method-2 and 3. These methods were used for 3D QSAR. The geometrical method-3-based comparative molecular field analysis (q (2) = 0.75, r (2) = 0.87 and r (2)(predict) = 0.81) and comparative molecular similarity indices analysis (q (2) = 0.90, r (2) = 0.96 and r (2)(predict) = 0.75) gave better result. The steric, hydrophobic and hydrogen bond donor fields effects significantly contribute to activity. In this way, the receptor-guided study presents a more detailed understanding about chk2 active site interactions. The study indicated some modifications to the active molecule which might be valuable to improve the activity.
Because enzymes can increase reaction rates by enormous factors and tend to be very specific, typically producing only a single product in quantitative yield. If you are hungry for even more, make sure to check my other article about 29679-58-1, HPLC of Formula: https://www.ambeed.com/products/29679-58-1.html.
Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com