Papain CoMFA

Carrieri, A., Altomare, C, Barreca, M.L., Contento, A., Carotti, A. and Hansch, C. (1994). Papain Catalyzed Hydrolysis of Aryl Esters A Comparison of the Hansch, Docking and CoMFA Methods. II Farmaco, 49,573-585. 

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]. 

D-QSAR, CoMFA, and intermolecular energy calculations on substrates of papain were compared. All three methods indicate that the meta substituents should be oriented according to their hydrophobicity, not according to size. In all respects, the three approaches were complementary. 

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See also in sourсe #XX -- [ ]

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