QSAR Investigation on Quinolizidinyl Derivatives in Alzheimer’s Disease
Joint Authors
Ghasemi, Ghasem
Nirouei, Mihyar
Rastgoo, Zinab
Rashtehroodi, Alireza Nemati
Arshadi, Sattar
Shariati, Shahab
Source
Journal of Computational Medicine
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-8, 8 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2013-04-30
Country of Publication
Egypt
No. of Pages
8
Main Subjects
Abstract EN
Sets of quinolizidinyl derivatives of bi- and tri-cyclic (hetero) aromatic systems were studied as selective inhibitors.
On the pattern, quantitative structure-activity relationship (QSAR) study has been done on quinolizidinyl derivatives as potent inhibitors of acetylcholinesterase in alzheimer’s disease (AD).
Multiple linear regression (MLR), partial least squares (PLSs), principal component regression (PCR), and least absolute shrinkage and selection operator (LASSO) were used to create QSAR models.
Geometry optimization of compounds was carried out by B3LYP method employing 6–31 G basis set.
HyperChem, Gaussian 98 W, and Dragon software programs were used for geometry optimization of the molecules and calculation of the quantum chemical descriptors.
Finally, Unscrambler program was used for the analysis of data.
In the present study, the root mean square error of the calibration and R2 using MLR method were obtained as 0.1434 and 0.95, respectively.
Also, the R and R2 values were obtained as 0.79, 0.62 from stepwise MLR model.
The R2 and mean square values using LASSO method were obtained as 0.766 and 3.226, respectively.
The root mean square error of the calibration and R2 using PLS method were obtained as 0.3726 and 0.62, respectively.
According to the obtained results, it was found that MLR model is the most favorable method in comparison with other statistical methods and is suitable for use in QSAR models.
American Psychological Association (APA)
Ghasemi, Ghasem& Arshadi, Sattar& Rashtehroodi, Alireza Nemati& Nirouei, Mihyar& Shariati, Shahab& Rastgoo, Zinab. 2013. QSAR Investigation on Quinolizidinyl Derivatives in Alzheimer’s Disease. Journal of Computational Medicine،Vol. 2013, no. 2013, pp.1-8.
https://search.emarefa.net/detail/BIM-462587
Modern Language Association (MLA)
Ghasemi, Ghasem…[et al.]. QSAR Investigation on Quinolizidinyl Derivatives in Alzheimer’s Disease. Journal of Computational Medicine No. 2013 (2013), pp.1-8.
https://search.emarefa.net/detail/BIM-462587
American Medical Association (AMA)
Ghasemi, Ghasem& Arshadi, Sattar& Rashtehroodi, Alireza Nemati& Nirouei, Mihyar& Shariati, Shahab& Rastgoo, Zinab. QSAR Investigation on Quinolizidinyl Derivatives in Alzheimer’s Disease. Journal of Computational Medicine. 2013. Vol. 2013, no. 2013, pp.1-8.
https://search.emarefa.net/detail/BIM-462587
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-462587