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

Please cite this article as: S. Chtita, R. Hmamouchi, M. Larif, M. Ghamali, M. Bouachrine, T. Lakhlifi, 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, Journal of Taibah University for Science (2015), http://dx.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. The models were used to predict the association constant of the DNA drug binding of the test set compounds, and the agreement between the experimental and predicted values was verified. The descriptors determined by QSPR studies were used for the study and design of new compounds. The statistical results indicate that the predicted values were in good agreement with the experimental results (r= 0.935 and r= 0.936 for MLR and MNLR, respectively). To validate the predictive power of the resulting models, the external validation multiple correlation coefficients were 0.932 and 0.939 for the MLR and the MNLR, respectively. These results show that both models possess a favourable estimation stability and good prediction power.

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