Quantitative structure activity relationships of cytotoxicity effect on various cancer cells of some imidazo[1,2-?]pyrazine derivatives
作者： Yadigar Gülseven Sıdır , İsa Sıdır
DOI: 10.17678/BEUSCITECH.47133
关键词:
摘要: We have investigated the quantitative structure activity relationships (QSARs) between quantum chemical parameters and logIC50-1 being as values of cytotoxicity effect on various cancer cells seventeen imidazo[1,2-?]pyrazine derivatives. All except for hydrophobic parameter molar refractivity was calculated by using DFT/B3LYP method 6-31G (d,p) basis set. The complex, strong, descriptive interpretable models QSAR is derived multiple linear regression analysis a statistical method. show that molecular volume, ionization potential, softness, dipole moment, are important can affect inhibitor activities division molecules. found coefficients MDAMB-231, MCF-7, Hep G2 SK-N-SH 1.000, 0.984, 0.926 0.997, respectively.
sci-hub.st 参考文章(26)
Claire Sablayrolles, Jean Claude Milhavet, Eliane Rechenq, Jean Pierre Chapat, Gerard H. Cros, Maurice Boucard, Jean J. Serrano, John H. McNeill, Synthesis of imidazo[1,2-a]pyrazine derivatives with uterine-relaxing, antibronchospastic, and cardiac-stimulating properties. Journal of Medicinal Chemistry. ,vol. 27, pp. 206- 212 ,(1984) , 10.1021/JM00368A018
Santosh Putta, John Eksterowicz, Christian Lemmen, Robert Stanton, A Novel Subshape Molecular Descriptor Journal of Chemical Information and Computer Sciences. ,vol. 43, pp. 1623- 1635 ,(2003) , 10.1021/CI0256384
William C. Lumma, William C. Randall, E. L. Cresson, Joel R. Huff, Richard D. Hartman, T. F. Lyon, Piperazinylimidazo[1,2-a]pyrazines with selective affinity for in vitro alpha-adrenergic receptor subtypes. Journal of Medicinal Chemistry. ,vol. 26, pp. 357- 363 ,(1983) , 10.1021/JM00357A009
Marie-Odile Contour-Galcéra, Lydie Poitout, Christophe Moinet, Barry Morgan, Tom Gordon, Pierre Roubert, Christophe Thurieau, Synthesis of substituted imidazopyrazines as ligands for the human somatostatin receptor subtype 5 Bioorganic & Medicinal Chemistry Letters. ,vol. 11, pp. 741- 745 ,(2001) , 10.1016/S0960-894X(01)00051-8
Yadİgar Gülseven Sidir, İsa Sidir, Erol Taşal, Cemİl Öǧretir, A theoretical study on electronic structure and structure–activity properties of novel drug precursor 6‐acylbenzothiazolon derivatives International Journal of Quantum Chemistry. ,vol. 111, pp. 3616- 3629 ,(2011) , 10.1002/QUA.22736
S. Gupta, M. Singh, A. K. Madan, Superpendentic index: a novel topological descriptor for predicting biological activity. Journal of Chemical Information and Computer Sciences. ,vol. 39, pp. 272- 277 ,(1999) , 10.1021/CI980073Q
Rajarshi Guha, Jon R. Serra, Peter C. Jurs, Generation of QSAR sets with a self-organizing map Journal of Molecular Graphics & Modelling. ,vol. 23, pp. 1- 14 ,(2004) , 10.1016/J.JMGM.2004.03.003
Viviana Consonni, Roberto Todeschini, Manuela Pavan, Paola Gramatica, Structure/Response Correlations and Similarity/Diversity Analysis by GETAWAY Descriptors. 2. Application of the Novel 3D Molecular Descriptors to QSAR/QSPR Studies Journal of Chemical Information and Computer Sciences. ,vol. 42, pp. 693- 705 ,(2002) , 10.1021/CI0155053
Shailaja Myadaraboina, Manjula Alla, Venkateshwarlu Saddanapu, Vittal Rao Bommena, Anthony Addlagatta, Structure activity relationship studies of imidazo[1,2-a]pyrazine derivatives against cancer cell lines European Journal of Medicinal Chemistry. ,vol. 45, pp. 5208- 5216 ,(2010) , 10.1016/J.EJMECH.2010.08.035
D. A. Winkler, The role of quantitative structure - activity relationships (QSAR) in biomolecular discovery Briefings in Bioinformatics. ,vol. 3, pp. 73- 86 ,(2002) , 10.1093/BIB/3.1.73