Quantitative Structure-Activity Relationship Studies Of Series Of Chalcones Derivatives as Inhibitors Of Tumor Necrosis Factor-Alpha

Wisam A. Radhi, Department of Chemistry, Polymer research Center, University of Basrah, Basrah, IraqFollow
Sadiq M. H. Ismael, Department of Chemistry, College of Education for Pure Science, University of Basrah, Basrah, IraqFollow
Jasim M. Al-Shawi, Department of Chemistry, College of Education for Pure Science, University of Basrah, Basrah, IraqFollow

Document Type

Article

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.

Keywords

QSAR, chalcones derivatives, tumor necrosis

Recommended Citation

Radhi, Wisam A.; Ismael, Sadiq M. H.; and Al-Shawi, Jasim M. (2020) "Quantitative Structure-Activity Relationship Studies Of Series Of Chalcones Derivatives as Inhibitors Of Tumor Necrosis Factor-Alpha," Al-Qadisiyah Journal of Pure Science: Vol. 25 : No. 3 , Article 13.
Available at: https://doi.org/10.29350/qjps.2020.25.3.1129