Understanding ligand-receptor non-covalent binding kinetics using molecular modeling.
Kinetic properties may serve as critical differentiators and predictors of drug efficacy and safety, in addition to the traditionally focused binding affinity. However the quantitative structure-kinetics relationship (QSKR) for modeling and ligand design is still poorly understood. This review provides an introduction to the kinetics of drug binding from a fundamental chemistry perspective. We focus on recent developments of computational tools and their applications to non-covalent binding kinetics.
Department of Chemistry, University of California, Riverside, CA 92521.
Zhiye
Z
Tang
Department of Chemistry, University of California, Riverside, CA 92521.
Christopher C
CC
Roberts
Department of Chemistry, University of California, Riverside, CA 92521, chiaenc@ucr.edu.
Chia-En A
CA
Chang
D000818:Animals; D001665:Binding Sites; D016333:HIV Protease / Q000737:chemistry / Q000378:metabolism; D017320:HIV Protease Inhibitors / Q000493:pharmacokinetics / Q000494:pharmacology; D006801:Humans; D007700:Kinetics; D008024:Ligands; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D011083:Polycyclic Compounds / Q000737:chemistry / Q000378:metabolism; D011485:Protein Binding; D011955:Receptors, Drug / Q000737:chemistry* / Q000378:metabolism*; D043562:Receptors, G-Protein-Coupled / Q000737:chemistry / Q000378:metabolism; D013329:Structure-Activity Relationship; D047392:beta-Cyclodextrins / Q000737:chemistry / Q000378:metabolism
D017320:HIV Protease Inhibitors; D008024:Ligands; D011083:Polycyclic Compounds; D011955:Receptors, Drug; D043562:Receptors, G-Protein-Coupled; D047392:beta-Cyclodextrins; C545485:cryptophane E; D016333:HIV Protease; C514803:p16 protease, Human immunodeficiency virus 1; C031215:betadex