QSAR modeling of benzoquinone derivatives as 5-lipoxygenase inhibitors

In this study, we have developed four different quantitative structure and 5-LOX inhibition activity relationship models of benzoquinone derivative by exploiting CoMFA, RF, SVM, and MLR chemometric methods. Performance of the QSAR models was measured by using cross-validation technique as well as through the external test set prediction. RF model outperforms all other models. SVM and MLR models failed due to the poor performance of the external test set prediction. CoMFA model, which shows relatively good performance was used to explore the essential structural regions where the modification was necessary to design a novel scaffold with improved activity. Moreover, molecular docking of all the derivatives to the binding site of 5-LOX was done to show their binding mode and to identify critical interacting residues inside the active site of 5-LOX. The docking result confirms the stability and rationality of the CoMFA model.Graphical Abstract

Source: Food Science and Human Wellness - February 23, 2019 Category: Food Science Source Type: research