Scale Alpha and Beta of Quantitative Convergence and Chemical Reactivity Analysis in Dual CholinesteraseMonoamine Oxidase Inhibitors for the Alzheimer Disease Treatment Using Density Functional Theory (DFT)
Joint Authors
Vivas-Reyes, Ricardo
Baldiris, Rosa
Morales-Bayuelo, Alejandro
Source
Journal of Theoretical Chemistry
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-13, 13 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2013-12-23
Country of Publication
Egypt
No. of Pages
13
Main Subjects
Abstract EN
Molecular quantum similarity descriptors and Density Functional Theory (DFT) based reactivity descriptors were studied for a series of cholinesterase/monoamine oxidase inhibitors used for the Alzheimer's disease treatment (AD).
This theoretical study is expected to shed some light onto some molecular aspects that could contribute to the knowledge of the molecular mechanics behind interactions of these molecules with acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE), as well as with monoamine oxidase (MAO) A and B.
The Topogeometrical Superposition Algorithm to handle flexible molecules (TGSA-Flex) alignment method was used to solve the problem of the relative orientation in the quantum similarity (QS) field.
Using the molecular quantum similarity (MQS) field and reactivity descriptors supported in the DFT was possible the quantification of the steric and electrostatic effects through of the Coulomb and Overlap quantitative convergence scales (alpha and beta).
In addition, an analysis of reactivity indexes is development, using global and local descriptors, identifying the binding sites and selectivity in the (cholinesterase/monoamine oxidase) inhibitors, understanding the retrodonor process, and showing new insight for drugs design in a disease of difficult control as Alzheimer.
American Psychological Association (APA)
Morales-Bayuelo, Alejandro& Baldiris, Rosa& Vivas-Reyes, Ricardo. 2013. Scale Alpha and Beta of Quantitative Convergence and Chemical Reactivity Analysis in Dual CholinesteraseMonoamine Oxidase Inhibitors for the Alzheimer Disease Treatment Using Density Functional Theory (DFT). Journal of Theoretical Chemistry،Vol. 2013, no. 2013, pp.1-13.
https://search.emarefa.net/detail/BIM-497218
Modern Language Association (MLA)
Morales-Bayuelo, Alejandro…[et al.]. Scale Alpha and Beta of Quantitative Convergence and Chemical Reactivity Analysis in Dual CholinesteraseMonoamine Oxidase Inhibitors for the Alzheimer Disease Treatment Using Density Functional Theory (DFT). Journal of Theoretical Chemistry No. 2013 (2013), pp.1-13.
https://search.emarefa.net/detail/BIM-497218
American Medical Association (AMA)
Morales-Bayuelo, Alejandro& Baldiris, Rosa& Vivas-Reyes, Ricardo. Scale Alpha and Beta of Quantitative Convergence and Chemical Reactivity Analysis in Dual CholinesteraseMonoamine Oxidase Inhibitors for the Alzheimer Disease Treatment Using Density Functional Theory (DFT). Journal of Theoretical Chemistry. 2013. Vol. 2013, no. 2013, pp.1-13.
https://search.emarefa.net/detail/BIM-497218
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-497218