Chemical Research Letters, April 2021. With the volume and accessibility of scientific research increasing across the world, it has never been more important to continue building the reputation we’ve spent the past two centuries establishing. 1975-51-5, Name is 2-Methyl-4-nitrobenzoic acid, molecular formula is C8H7NO4, Computed Properties of https://www.ambeed.com/products/1975-51-5.html, belongs to isothiazole compound, is a common compound. In a patnet, author is Pasha, F. A., once mentioned the new application about 1975-51-5.
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.
The potential utility of systematic synthetic strategy will be applicable to efficient generations of chemical libraries of compounds to find ‘hit’ molecules.Read on for other articles about 1975-51-5. Computed Properties of https://www.ambeed.com/products/1975-51-5.html.
Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com