Quantitative Structure-Activity Relationship Studies of 4-Imidazolyl- 1,4-dihydropyridines as Calcium Channel Blockers
Objective(s): The structure- activity relationship of a series of 36 molecules, showing L-type calcium channel blocking was studied using a QSAR (quantitative structure–activity relationship) method. Materials and Methods: Structures were optimized by the semi-empirical AM1 quantum-chemical method w...
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| Format: | Article |
| Language: | English |
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Mashhad University of Medical Sciences
2013-08-01
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| Series: | Iranian Journal of Basic Medical Sciences |
| Subjects: | |
| Online Access: | http://ijbms.mums.ac.ir/pdf_1349_f60202f21add9698ced30dc8da8aefb2.html |
| _version_ | 1818915305164898304 |
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| author | Farzin Hadizadeh Saadat Vahdani Mehrnaz Jafarpour |
| author_facet | Farzin Hadizadeh Saadat Vahdani Mehrnaz Jafarpour |
| author_sort | Farzin Hadizadeh |
| collection | DOAJ |
| description | Objective(s): The structure- activity relationship of a series of 36 molecules, showing L-type calcium channel blocking was studied using a QSAR (quantitative structure–activity relationship) method.
Materials and Methods: Structures were optimized by the semi-empirical AM1 quantum-chemical method which was also used to find structure-calcium channel blocking activity trends. Several types of descriptors, including electrotopological, structural and thermodynamics were used to derive a quantitative relationship between L-type calcium channel blocking activity and structural properties. The developed QSAR model contributed to a mechanistic understanding of the investigated biological effects.
Results:Multiple linear regressions (MLR) was employed to model the relationships between molecular descriptors and biological activities of molecules using stepwise method and genetic algorithm as variable selection tools. The accuracy of the proposed MLR model was illustrated using cross-validation, and Y-randomisation -as the evaluation techniques.
Conclusion: The predictive ability of the model was found to be satisfactory and could be used for designing a similar group of 1,4- dihydropyridines , based on a pyridine structure core which can block calcium channels. |
| first_indexed | 2024-12-20T00:00:10Z |
| format | Article |
| id | doaj.art-a97224ade7a74839901feeb0caca0721 |
| institution | Directory Open Access Journal |
| issn | 2008-3866 2008-3874 |
| language | English |
| last_indexed | 2024-12-20T00:00:10Z |
| publishDate | 2013-08-01 |
| publisher | Mashhad University of Medical Sciences |
| record_format | Article |
| series | Iranian Journal of Basic Medical Sciences |
| spelling | doaj.art-a97224ade7a74839901feeb0caca07212022-12-21T20:00:53ZengMashhad University of Medical SciencesIranian Journal of Basic Medical Sciences2008-38662008-38742013-08-011689109161349Quantitative Structure-Activity Relationship Studies of 4-Imidazolyl- 1,4-dihydropyridines as Calcium Channel BlockersFarzin Hadizadeh0Saadat Vahdani1Mehrnaz Jafarpour2Biotechnology Research Center, Mashhad University of Medical Sciences, Mashhad, IranDepartment of Chemistry, Islamic Azad University-North Tehran Branch, Tehran, IranSchool of Pharmacy, Shiraz University of Medical Sciences, Shiraz, IranObjective(s): The structure- activity relationship of a series of 36 molecules, showing L-type calcium channel blocking was studied using a QSAR (quantitative structure–activity relationship) method. Materials and Methods: Structures were optimized by the semi-empirical AM1 quantum-chemical method which was also used to find structure-calcium channel blocking activity trends. Several types of descriptors, including electrotopological, structural and thermodynamics were used to derive a quantitative relationship between L-type calcium channel blocking activity and structural properties. The developed QSAR model contributed to a mechanistic understanding of the investigated biological effects. Results:Multiple linear regressions (MLR) was employed to model the relationships between molecular descriptors and biological activities of molecules using stepwise method and genetic algorithm as variable selection tools. The accuracy of the proposed MLR model was illustrated using cross-validation, and Y-randomisation -as the evaluation techniques. Conclusion: The predictive ability of the model was found to be satisfactory and could be used for designing a similar group of 1,4- dihydropyridines , based on a pyridine structure core which can block calcium channels.http://ijbms.mums.ac.ir/pdf_1349_f60202f21add9698ced30dc8da8aefb2.htmlDihydropyridines Genetic algorithm MLR pIC50 QSAR |
| spellingShingle | Farzin Hadizadeh Saadat Vahdani Mehrnaz Jafarpour Quantitative Structure-Activity Relationship Studies of 4-Imidazolyl- 1,4-dihydropyridines as Calcium Channel Blockers Iranian Journal of Basic Medical Sciences Dihydropyridines Genetic algorithm MLR pIC50 QSAR |
| title | Quantitative Structure-Activity Relationship Studies of 4-Imidazolyl- 1,4-dihydropyridines as Calcium Channel Blockers |
| title_full | Quantitative Structure-Activity Relationship Studies of 4-Imidazolyl- 1,4-dihydropyridines as Calcium Channel Blockers |
| title_fullStr | Quantitative Structure-Activity Relationship Studies of 4-Imidazolyl- 1,4-dihydropyridines as Calcium Channel Blockers |
| title_full_unstemmed | Quantitative Structure-Activity Relationship Studies of 4-Imidazolyl- 1,4-dihydropyridines as Calcium Channel Blockers |
| title_short | Quantitative Structure-Activity Relationship Studies of 4-Imidazolyl- 1,4-dihydropyridines as Calcium Channel Blockers |
| title_sort | quantitative structure activity relationship studies of 4 imidazolyl 1 4 dihydropyridines as calcium channel blockers |
| topic | Dihydropyridines Genetic algorithm MLR pIC50 QSAR |
| url | http://ijbms.mums.ac.ir/pdf_1349_f60202f21add9698ced30dc8da8aefb2.html |
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