Quantitative structure-activity relationship of chymotrypsin-ligand interactions
- 1 November 1977
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of Medicinal Chemistry
- Vol. 20 (11) , 1420-1435
- https://doi.org/10.1021/jm00221a013
Abstract
Quantitative structure-activity relationships (QSAR) were formulated for the interactions of a variety of ligands with chymotrypsin. The parameters Km, k2 [reaction rate], k3, kcat [reaction rate of catalysis] and Ki are found to be strongly dependent on molar refractivity as well as steric and electronic character of the substituents in structures of the type R2CH(COOR3)NHCOR1 where R may be H. A model for binding of D and L esters is presented which gives a consistent view of the binding step, acylation and deacylation. The model suggests new avenues for exploration.This publication has 16 references indexed in Scilit:
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