Monoamine CoMFA

Medvedev AE, Veselovsky AV, Shvedov VI, Tikhonova OV, Moskvitina TA, Fedotova OA, et al. Inhibition of monoamine oxidase by pirlindole analogues 3D-QSAR and CoMFA analysis. / Chem Inf Comput Sci 1998 38 1137-44. Miller JR, Edmondson DE. Structure-activity relationships in the oxidation of para-substituted benzylamine analogues by recombinant human liver monoamine oxidase A. Biochemistry 1999 38 13670-83. 

Molecular Field Analysis (CoMFA) and Catalyst. An early metabolic study using CoMFA involved the monoamine oxidase-catalyzed oxidation of MPTP analogs (185). A more recent study using the Catalyst algorithm described the pharmacophoric features characteristic of CYP2B6 substrates (186), a simplified representation ofwhich is given in Fig. 13.36. Pharmacophoric features of inhibitors have also been obtained for a number of CYP enzymes using 3D-QSAR methods (187-189). 

Comput. Sci., 38, 1137 (1998). Inhibition of Monoamine Oxidase by Pirlindole Analogues 3D-QSAR and CoMFA Analysis. 

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