Origins of the Activity of PAL and LAP Enzyme Inhibitors:Toward Ab Initio Binding Affinity Prediction

摘要

Molecular recognition involving noncovalent interactions between receptor and ligand molecules determines a great variety of chemical and biological phenomena,including the catalytic and inhibitory effects of enzymes.Mutual affinity of the two interacting species arises primarily from the strength and specificity of corresponding binding;thus,the full knowledge of cognitive factors and their physical nature could help to establish clear and justifiable structure-activity relationships based on the first principles.Due to a wide range of applications,the problem of reliable yet rapid ligand affinity analysis has generated considerable interest.Studies based on the comparison of stabilization energy have proven their utility in the prediction of binding affinity.