Novel computational models for predicting dopamine interactions.
Dopamine is a crucial neurotransmitter responsible for functioning and maintenance of the nervous system. Dopamine has also been implicated in a number of diseases including schizophrenia, Parkinson's disease and drug addiction. Dopamine agonists are used in early Parkinson's disease treatment. Dopamine antagonists suppress schizophrenia. Therefore, molecules modulating dopamine receptors activity are vastly important for understanding the nervous system functioning and for the treatment of neurological diseases. In this study we describe novel computational models that efficiently predict binding affinity of the existing small molecule dopamine analogs to dopamine receptor. The model provides the set of molecular descriptors that can be used for the development of new small molecule dopamine agonists.
Katritzky
Alan R
AR
Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, FL 32611, USA. katritzky@chem.ufl.edu
Dobchev
Dimitar A
DA
Stoyanova-Slavova
Iva B
IB
Kuanar
Minati
M
Bespalov
Maxim M
MM
Karelson
Mati
M
Saarma
Mart
M
D000818:Animals; D003198:Computer Simulation; D004298:Dopamine / Q000737:chemistry / Q000502:physiology*; D015259:Dopamine Agents / Q000737:chemistry / Q000493:pharmacokinetics; D008956:Models, Chemical; D017711:Nonlinear Dynamics; D011237:Predictive Value of Tests; D011485:Protein Binding / Q000187:drug effects; D011954:Receptors, Dopamine / Q000502:physiology; D015203:Reproducibility of Results
D015259:Dopamine Agents; D011954:Receptors, Dopamine; D004298:Dopamine