QSAR of the inhibition of glyoxalase by S-substituted glutathiones.
A quantitative structure-activity relationship (QSAR) has been formulated for the inhibition of glyoxalase I from yeast by 37 S-substituted glutathiones: log 1/C = 1.23 pi' + 1.20 MR4 - 0.67 I1 - 0.14 pi'2 + 1.85 C in this expression is the molar concentration of inhibitor producing 50% inhibition, pi' is the usual hydrophobic parameter modified for certain substituents, MR4 is the molar refractivity of certain p-phenyl substituents, and I1 is an indicator variable for those congeners with an acetylated alpha-amino group. This equation should be of help in the design of more effective inhibitors which may be of value in cancer chemotherapy.
D055598:Chemical Phenomena; D002627:Chemistry, Physical; D005978:Glutathione / Q000031:analogs & derivatives* / Q000138:chemical synthesis / Q000494:pharmacology; D007791:Lactoylglutathione Lyase / Q000037:antagonists & inhibitors*; D008190:Lyases / Q000037:antagonists & inhibitors*; D013329:Structure-Activity Relationship
D008190:Lyases; D007791:Lactoylglutathione Lyase; D005978:Glutathione