QSAR studies of novel iminochromene derivatives as carbonyl reductase 1 (CBR1) inhibitors

Year 2018, Volume: 22 Issue: 2, 227 - 236, 27.06.2025

Nosrat Maddady , Alireaza Mohadesi Zarandi Azra Horzadeh

Abstract

A quantitative Structure-Activity Relationship (QSAR) model was applied to the prediction of the activity of iminochromene derivatives. The inhibition activity of 34 carbonyl reductase 1 (CBR1) inhibitors were modeled with the descriptors of quantum-chemical calculations with density functional theory (DFT) method at B3LYP/6‒31G level. This study was conducted using the multiple linear regressions (MLR), the partial least square analysis (PLS) and the principal component analysis (PCA) method. Results displayed that the MLR method predicted of activity good enough. The best model, with seven descriptors was selected. Also it indicates very good consistency towards data variations for the validation methods. The predicted values of activities are in suitable agreement with the experimental results. The obtained results suggested that the PCA method could be more helpful to predict the biological activity of iminochromene derivatives. It is anticipated to be useful to predict the activity of other compounds in the same groups.

Keywords

Quantitative Structure-Activity , Relationship (QSAR) , Iminochromene derivatives , Multiple Linear Regression (MLR) , Partial Least Square (PLS) , Density Functional Theory (DFT) , Principal Component Analysis (PCA)

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