TY - JOUR ID - 1349 TI - Quantitative Structure-Activity Relationship Studies of 4-Imidazolyl- 1,4-dihydropyridines as Calcium Channel Blockers JO - Iranian Journal of Basic Medical Sciences JA - IJBMS LA - en SN - 2008-3866 AU - Hadizadeh, Farzin AU - Vahdani, Saadat AU - Jafarpour, Mehrnaz AD - Biotechnology Research Center, Mashhad University of Medical Sciences, Mashhad, Iran AD - Department of Chemistry, Islamic Azad University-North Tehran Branch, Tehran, Iran AD - School of Pharmacy, Shiraz University of Medical Sciences, Shiraz, Iran Y1 - 2013 PY - 2013 VL - 16 IS - 8 SP - 910 EP - 916 KW - Dihydropyridines Genetic algorithm MLR pIC50 QSAR DO - 10.22038/ijbms.2013.1349 N2 - 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. UR - https://ijbms.mums.ac.ir/article_1349.html L1 - https://ijbms.mums.ac.ir/article_1349_f60202f21add9698ced30dc8da8aefb2.pdf ER -