QSPR studies of 9-aniliioacridine derivatives for their DNA drug binding properties based on density functional theory using statistical methods: Model, validation and influencing factors

Abstract

As a continuation of our research on the development and optimization of the biological activities/proprieties of acridine derivatives, a series of 31 molecules based on 9-aniliioacridines (25 training set and 6 test set) were subjected to 3D quantitative structure propriety relationship QSPR analyses for their drug-DNA binding proprieties using multiple linear regression (MLR) and multiple non-linear regression (MNLR). Quantum chemical calculations using density functional theory (B3LYP/6-31G (d) DFT) methods was performed on the studied compounds and used to calculate the electronic and quantum chemical parameters.