New Advances in Chemical Research in 2021, Chemistry graduates have much scope to use their knowledge in a range of research sectors, including roles within chemical engineering, chemical and related industries, healthcare and more. 1975-51-5, Name is 2-Methyl-4-nitrobenzoic acid, molecular formula is C8H7NO4, belongs to isothiazole compound. In a document, author is Pasha, F. A., introduce the new discover, Computed Properties of https://www.ambeed.com/products/1975-51-5.html.
Isothiazole carboxamidine compounds are potent ATP competitive Chk2 inhibitors. A series of compounds with Chk2 inhibitory activity were taken from literature and different 3D-QSAR models have been generated with Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (COMSIA). In first scheme LB-QSAR models were generated using fully optimized geometries by PM3 approach giving reasonable statistics of CoMFA (q(2)=0.88, r(2)=0.96 and r(predictive)(2) = 0.60) and CoMSIA(q(2)=0.918 r(2)=0.99 and r(predictive)(2) = 0.55). In second and third scheme the ligands 7 docked in to receptor protein (PDB 2CN8). Consequently, two most plausible modes were identified and used as initial templates. The docked conformer based CoMFA model shows good correlation with activity (q(2)=0.91, r2=0.99 and r(predictive)(2) =0.84). Whereas in CoMSIA, the steric and hydrophobic and donor field jointly give a better statistics (q(2)=0.92 r(2)=0.99 and r(predictive)(2) =0.53). These findings might be helpful to design more potent Chk2 inhibitors.
A reaction mechanism is the microscopic path by which reactants are transformed into products. Each step is an elementary reaction. In my other articles, you can also check out more blogs about 1975-51-5. Computed Properties of https://www.ambeed.com/products/1975-51-5.html.
Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com