title: Thermodynamic quantitative structure-activity relationship analysis for enzyme-ligand interactions in aqueous phosphate buffer and organic solvent.
abstract: Thermodynamic quantitative structure-activity relationships (QSAR) for chymotrypsin-ligand binding is developed, and the results are compared for the effects of organic solvent on the substrate specificity of the enzymes to those in aqueous phosphate buffer. This is the first of such analysis utilizing thermodynamic QSAR. A possible explanation for the difference describing the effects of organic solvent for the binding of substituted phenyl esters of N-benzoyl L-alanine analogues [PhCONHCH(Me)COOC(6)H(4)-p-X, I] observed in both the classical and the thermodynamic QSAR is presented.
authors.affiliation: Department of Structural Biology, Abbott Laboratories, Abbott Park, IL 60064-6100, USA. ki.h.kim@abbott.com
authors.forename: K H
authors.initials: KH
authors.lastname: Kim
mesh_terms: D000409:Alanine / Q000031:analogs & derivatives / Q000737:chemistry; D002918:Chymotrypsin / Q000737:chemistry*; D004952:Esters / Q000737:chemistry*; D000439:Pentanols / Q000737:chemistry; D010710:Phosphates / Q000737:chemistry; D021281:Quantitative Structure-Activity Relationship; D012997:Solvents / Q000737:chemistry; D013816:Thermodynamics
chemical_list: D004952:Esters; D000439:Pentanols; D010710:Phosphates; D012997:Solvents; C047207:N-benzoylalanine; D002918:Chymotrypsin; D000409:Alanine