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A DFT and Semiempirical Model-Based Study of Opioid Receptor Affinity and Selectivity in a Group of Molecules with a Morphine Structural Core
Joint Authors
Gómez-Jeria, Juan S.
Bruna-Larenas, Tamara
Source
International Journal of Medicinal Chemistry
Issue
Vol. 2012, Issue 2012 (31 Dec. 2012), pp.1-16, 16 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2012-12-18
Country of Publication
Egypt
No. of Pages
16
Main Subjects
Abstract EN
We report the results of a search for model-based relationships between mu, delta, and kappa opioid receptor binding affinity and molecular structure for a group of molecules having in common a morphine structural core.
The wave functions and local reactivity indices were obtained at the ZINDO/1 and B3LYP/6-31G∗∗ levels of theory for comparison.
New developments in the expression for the drug-receptor interaction energy expression allowed several local atomic reactivity indices to be included, such as local electronic chemical potential, local hardness, and local electrophilicity.
These indices, together with a new proposal for the ordering of the independent variables, were incorporated in the statistical study.
We found and discussed several statistically significant relationships for mu, delta, and kappa opioid receptor binding affinity at both levels of theory.
Some of the new local reactivity indices incorporated in the theory appear in several equations for the first time in the history of model-based equations.
Interaction pharmacophores were generated for mu, delta, and kappa receptors.
We discuss possible differences regulating binding and selectivity in opioid receptor subtypes.
This study, contrarily to the statistically backed ones, is able to provide a microscopic insight of the mechanisms involved in the binding process.
American Psychological Association (APA)
Bruna-Larenas, Tamara& Gómez-Jeria, Juan S.. 2012. A DFT and Semiempirical Model-Based Study of Opioid Receptor Affinity and Selectivity in a Group of Molecules with a Morphine Structural Core. International Journal of Medicinal Chemistry،Vol. 2012, no. 2012, pp.1-16.
https://search.emarefa.net/detail/BIM-490168
Modern Language Association (MLA)
Bruna-Larenas, Tamara& Gómez-Jeria, Juan S.. A DFT and Semiempirical Model-Based Study of Opioid Receptor Affinity and Selectivity in a Group of Molecules with a Morphine Structural Core. International Journal of Medicinal Chemistry No. 2012 (2012), pp.1-16.
https://search.emarefa.net/detail/BIM-490168
American Medical Association (AMA)
Bruna-Larenas, Tamara& Gómez-Jeria, Juan S.. A DFT and Semiempirical Model-Based Study of Opioid Receptor Affinity and Selectivity in a Group of Molecules with a Morphine Structural Core. International Journal of Medicinal Chemistry. 2012. Vol. 2012, no. 2012, pp.1-16.
https://search.emarefa.net/detail/BIM-490168
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-490168