A QSAR evaluation of glucocorticoid receptor binding

Exposures to environmental concentrations of endocrine disrupting compounds are now a known threat to both human and ecological health. In the current study capabilities for structure-activity modeling incorporated in the platform QSAR Toolbox were employed for investigation the binding effect of set of chemicals toward glucocorticoid receptor. A total of 39 steroidal ligands were split in categories, representing strong, moderate and weak binders. As a result of comparative analysis a mechanistic reasonable molecular descriptors were found to be useful for prediction of strong and moderate receptor binders. It was found that the important feature related to strong binders is their surface which is assessed by specific range of van der Waals surface area. Regarding moderate binders it was found that the interaction can be assessed by using more specific descriptor van der Waals partial negative surface area. The obtained results suggest that identified descriptors and their specific ranges are reliable and can be used as preliminary in silico evaluation in identification of potential glucocorticoid binders.