QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP STUDIES OF 4-IMIDAZOLYL- 1, 4-DIHYDROPYRIDINES AS CALCIUM CHANNEL BLOCKERS

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HADIZADEH FARZIN; VAHDANI SAADAT; JAFARPOUR MEHRNAZ

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Journal Paper

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Journal: Iranian Journal of Basic Medical Sciences Year:2013 | Volume:16 | Issue:8 Page(s): 910-916

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Information Journal Paper

Title

QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP STUDIES OF 4-IMIDAZOLYL- 1, 4-DIHYDROPYRIDINES AS CALCIUM CHANNEL BLOCKERS

Author(s)

HADIZADEH FARZIN | VAHDANI SAADAT | JAFARPOUR MEHRNAZ | Issue Writer Certificate

Keywords

DIHYDROPYRIDINES

GENETIC ALGORITHM

MLR

PIC50

QSAR

Abstract

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.

Cites

FEATURE SELECTION USING GENETIC ALGORITHM FOR BREAST CANCER DIAGNOSIS: EXPERIMENT ON THREE DIFFERENT DATASETS

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APA: Copy

HADIZADEH, FARZIN, VAHDANI, SAADAT, & JAFARPOUR, MEHRNAZ. (2013). QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP STUDIES OF 4-IMIDAZOLYL- 1, 4-DIHYDROPYRIDINES AS CALCIUM CHANNEL BLOCKERS. IRANIAN JOURNAL OF BASIC MEDICAL SCIENCES, 16(8), 910-916. SID. https://sid.ir/paper/629391/en

Vancouver: Copy

HADIZADEH FARZIN, VAHDANI SAADAT, JAFARPOUR MEHRNAZ. QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP STUDIES OF 4-IMIDAZOLYL- 1, 4-DIHYDROPYRIDINES AS CALCIUM CHANNEL BLOCKERS. IRANIAN JOURNAL OF BASIC MEDICAL SCIENCES[Internet]. 2013;16(8):910-916. Available from: https://sid.ir/paper/629391/en

IEEE: Copy

FARZIN HADIZADEH, SAADAT VAHDANI, and MEHRNAZ JAFARPOUR, “QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP STUDIES OF 4-IMIDAZOLYL- 1, 4-DIHYDROPYRIDINES AS CALCIUM CHANNEL BLOCKERS,” IRANIAN JOURNAL OF BASIC MEDICAL SCIENCES, vol. 16, no. 8, pp. 910–916, 2013, [Online]. Available: https://sid.ir/paper/629391/en

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