Quantitative structure-activity relationship (QSAR) investigation on 2-arylideneaminobenzimidazole derivatives as anti-proliferative activity against mv4-11 human leukaemia cells

Authors

  • Wisam Abdalhassan Radhi university of basrah
  • Sadiq Hasan Ismael university of basrah
  • Jasim Mohammad Alshawi university of basrah
  • Kawkab Ali Hussain university of basrah

DOI:

https://doi.org/10.13171/mjc92190909835smhi

Abstract

This undertaking involves QSAR investigations on the use of 28 2-arylideneaminobenzimidazole derivatives, for curbing the proliferative activity of cells in the mv4-11 human leukaemia cell line. The geometries of the compounds under investigation were initially optimized at level (PM3) in accordance to the semi-empirical theory, and subsequently through the B3LYP procedure at the 6-31G(d) basis set in accordance to the DFT theory. The multiple regression procedure was employed for the construction of two QSAR equations, to assess the anti-proliferative activity of these compounds (Equations 1 and 2). The values of R2 extended from 0.792 to 0.812, those of S from 0.187 to 0.193, and those of F from 24.897 to 30.429. According to the results attained, the use of four parameters in Equation 2[(N5), (N10), r(C1=N2) andLUMO+4] led to raised R2 values and minimized S values. This suggests that these parameters are significant for identifying the anti-proliferative effectiveness of the compounds, in the context of mv4-11 human leukaemia cell line cells. This revelation is also an indication that QSAR can be successfully applied for a broad range of compounds. 

Author Biographies

Sadiq Hasan Ismael, university of basrah

BASRAH

Kawkab Ali Hussain, university of basrah

basrah

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Published

2019-09-09

Issue

Section

Computational Chemistry