Cyclin dependent kinase 1 (CDK1) inhibitors study combining DFT and QSAR results

Azeddine Adad, Rachid Hmammouchi, Mohammed Bouachrine, Tahar Lakhlifi


Quantitative Structure-Activity Relationship (QSAR) study was applied to the prediction of the activity of Cyclin Dependent Kinase 1 (CDK1) inhibitors. The inhibition activity IC50 of 23 CDK1 inhibitors were modeled using the parameters from quantum-chemical calculations at density functional theory (DFT) level. It was expected that the main contribution to the inhibition activity rate was given by the Ea. Principal Component Analysis (PCA) method, the Multiple Non Linear Regression method (MNLR), Partial Least Square analysis (PLS) and the Artificial Neural Network (ANN), showed a determination coefficient (R2) more than 0,9. The prediction results were in excellent agreement with the experimental value.


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