Phenyl CoMFA

An interesting CoMFA study was conducted by Weigt and Wiese on a set of 58 variously substituted 2-phenyl-4-quinolone and 2-phenyl-l,8-naphthyridin-4-one CSI (Chart 3) [27],... 

Chart 3 General structure of 2-phenyl-4-quinolones (X=CH) and 2-phenyl-1,8-naphthyridin-4-ones (X=N) used by Weigt and Weise to generate their CoMFA model... 

Carroll, F.I., MascareUa, S.W., Kuzemko, M.A., Gao, Y.G., Abraham, P, Lewin, A.H., Boja, J.W. and Kuhar, M.J. (1994). Synthesis, Ligand Binding, and QSAR (CoMFA and Classical) Study of 3 Beta-(3 -Sulwtituted Phenyl), 3 Beta-(4 -Substituted Phenyl), and 3 Beta (3, 4 -Disubsti-tuted Phenyl)Tropane-2 Beta-Carboxylic Acid Methyl Esters. J.Med.Chem., 37,2865-2873. 

Results from CoMFA studies have been compared with those from Hansch analyses [38, 1019 — 1023] and the minimal topological difference (MTD) method [1024]. Examples for the comparison of Hansch equations with CoMFA studies are e.g. the papain hydrolysis of N-(X-benzoyl)glycine pyridyl esters (60) (eqs. 204, 205 Zn = PLS component n of the corresponding field compare chapter 7.1) [1019, 1020], the emulsin-catalyzed hydrolysis of phenyl-P-D-glucosides [1020], the mutagenic activities of substituted (o-phenylenediamine)platinum dichlorides [1020], dihydrofolate reductase (DHFR) inhibition [1020], and some other biological activities [38, 1021—1023]. 

---