QSAR, chalcones derivatives, tum Quantitative structure-activity relationship studies of series of chalcones derivatives as inhibitors of tumor necrosis factor-alpha
Keywords:
QSAR, chalcones derivatives, tumor necrosis
Abstract
Quantitative structure-activity relationship (QSAR) teqnique was used to predict the biological activity of a series of chalcones compounds as anti-inflammatory. 26 physicochemical descriptors are tested in QSAR equations configuration to predict biological effectiveness of compounds under study. The values of R2 in Eqs (1–3) ranged from 0.794–0.873, the F values ranged from 14.161–26.206 and the S values ranged from 0.262–0.334. The results demonstrated excellent models based on Eq.3, along with high of R2, F and minimum S by employing three parameters r(C3-C5), (LUMO+1) and (LUMO+2). This signifies that these parameters play a significant role in determining anti-inflammatory characteristics.
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4. Srivastava A. K. and Shukla N., Quantitative structure activity relationship (QSAR) studies on a series of imidazole derivatives as novel ORL1 receptor antagonists, Journal of Saudi Chemical Society, 17(3), 321-328(2013).
5. Mota S. G. R., Barros T. F., and Castilho M. S., 2D QSAR Studies on a Series of Bifonazole Derivatives with Antifungal Activity, Journal of the Brazilian Chemical Society, 20(3), 451-459 (2009).
6. Talele T. T. and, Kulkarni V.M., Three-Dimensional Quantitative Structure−Activity Relationship (QSAR) and Receptor Mapping of Cytochrome P-45014αDMInhibiting Azole Antifungal Agents, Journal of Chemical Information and Computer Sciences, 39(2), 204-210(1999).
7. Zhang H. Ji, W., Zhang M., Zhou Y., M. Zhang, Zhu J., Song Y., Lu J., and Zhu J., A Three-Dimensional Model of Lanosterol 14α-Demethylase of Candida albicans and Its Interaction with Azole Antifungals”, Journal of Medicinal Chemistry, 43(13), 2493-2505(2000).
8. Prathipati P., Pandey G., and Saxena A. K., CoMFA and Docking Studies on Glycogen Phosphorylase a Inhibitors as Antidiabetic Agents. Journal of Chemical Information and Modeling, 45(1), 45-136(2005).
9. Donini O. A.T. and Kollman P. A., Calculation and Prediction of Binding Free Energies for the Matrix Metalloproteinases, Journal of Medicinal Chemistry, 43(22), 4180-4188(2000).
10. Xu J., Huang S., Luo H., Li G., Bao J., Cai Sh., and Wang Y., QSAR Studies on Andrographolide Derivatives as α-Glucosidase Inhibitors, International Journal of Molecular Sciences, 11, 880-895-(2010).
11. Dubey S. and Piplani P., QSAR Studies of Some Synthetic Structurally Related Androstene Derivatives as Anti-Inflammatory Agents, Chemical informatics journal, 1(2),1-5(2015).
12. Hussain K. A., Radhi W. A-H, and Ismael S. M-H, Quantitative Structure-Activity Relationships (QSAR) study and improving it of some schiff-base ligands as anticancer for prostate cancer, Journal of Chemical and Pharmaceutical Research, 4(3), 1702-1707 (2012).
13. Hussain K. A., Ismael S. M. H. and Radhi W. A., Quantitative Structure-activity relationships (QSAR) and Docking Studies on Pyrimidine Derivatives for Antitubercular Activity against M. tuberculosis H37Rv,British Journal of Pharmaceutical Research,13(1),1-11(2016).
14.. Radhi W. A., Ismael S.M. H., Al-Shawi J. M. and Hussein K. A., Quantitative Structure–Activity Relationship Studies of Flavonoids Substituted as Anticancer Agents Activity against the Growth of the Hepatic Cancer Cell lines HepG2, International Journal of Chemistry,9(2),1-9(2017).
15. Pearson R.G., Absolute electronegative and hardness correlated with molecular orbital theory,Pro.Nat.Acad.Sci.USA,83(22),8440-8441(1986).
16. Ga´zquez J. L., Cedillo A. and Vela A., Electrodonating and Electroaccepting Powers, J. Phys. Chem. A,111(10),1966-1970(2007).
17. Granovsky A. A. Granovsky, Firefly version 8, www http://classic.chem.msu.su/gran/firefly/index.html.
18. Bandgar B. P., Hote B. S., Dhole N. A. and Gacche R. N., Synthesis and biological evaluation of novel series of chalcone derivatives as inhibitors of cyclooxygenase and LPS-induced TNF- α with potent antioxidant properties, Med Chem Res, 21,2292-2299 (2012).
19. R. B. Darlington, Regression and Linear Models, McGraw-Hill, New York, (1990).
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22. Elias R. S., Ismael S.M-H. and Saeed B. A.,Quantum Chemical QSAR Study of 1-phenyl-
X- benzimidazoles as Inhibitors of PDGFR Tyrosin Kinase,Int.J. PharmTech Res. 3 (4), 2183-2189 (2011).
23. B. Saeed, R. Elias, S M-H. Ismael andKawkab A. Hussain, Theoretically Predicted Descriptors Based,Quantitative Structure Activity Relationship Study ofthe Activity of Acridines Against B-16 Melanoma,Am. J. Applied Sci., 8 (8), 773-776, (2011).
Published
2020-06-16
How to Cite
Alhassan, W., Sadiq M. H. Ismae, & Jasim M. Al-Shawi. (2020). QSAR, chalcones derivatives, tum Quantitative structure-activity relationship studies of series of chalcones derivatives as inhibitors of tumor necrosis factor-alpha. Al-Qadisiyah Journal of Pure Science, 25(3), chem 1-14. https://doi.org/10.29350/qjps.2020.25.3.1129
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Chemistry
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