QSAR Studies of Benzylidene-9(10H) Anthracenone Derivatives: Tubulin Inhibitor in Cancer Therapy

Abstract

Stepwise multiple regression analysis was performed to find out the correlation between various physicochemical descriptors and biological activity of the compounds by using Openstat 2 version 6.5.1 and Valstat statistical software. Out of the several equations developed, the best equations having the highest significance were selected for further studies, which are mentioned below.                                        -log IC₅₀ = 0.396R₂(±0.129) + 0.333R₄(±0.212)                                                        + 0.236H_D(±0.1 05)-0.273(±0.176)                                                                    n = 17; r = 0.746; r² = 0.556; F == 5.103    (1)                                        -log IC₅₀ == 0.273R₂(±0.179) + 0.408H_D(±0.239)                                                        + 0.186π(±0.069)-0.624(±0.234)                                                                    n = 17; r = 0.615; r² = 0.378; F = 4.641       (2) The results obtained from QSAR studies indicate that in both the equations, the HD, π and indicator variables R₂ and R₄contributed positively to the biological activity. In eqn. (1), the indicator variables at R₂ and R₄ position of the parent nucleus positively contribute to the activity. But in eqn. (2), R₂, HD and π contribute positively. Both the equations have 85% significance and the F values are F = 5.103 and F = 4.641, respectively suggesting that the equations have very good predictive power.