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

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.