3D-QSAR study of the phenylsulfamic acid derivatives as HPTPβ inhibitors

Human protein tyrosine phosphatase beta (HPTP beta) inhibitors have been used for the treatment of sepsis, cancer and inflammatory diseases. The phenylsulfamic acid derivatives are a group of powerful inhibitors of HPTP beta. To explore the relationship between their structures and biological activities, the three-dimensional quantitative structure-activity relationship (3D-QSAR) model is first constructed. Two highly predictive 3D-QSAR models are established. These models are the comparative molecular field analysis (CoMFA: q(cv)(2) 0.611, R(ncv)(2 )0.999) model and the comparative molecular similarity index analysis (CoMSIA: q(cv)(2 )0.588, R-ncv(2) 0.993) model. The results show a quite good external predictive power for the test set, with R-pre(2) values of 0.833 and 0.775, respectively. Furthermore, the contour maps of the 3D-QSAR models are analysed together with the results of molecular docking. The analysed results are conducive to discovering new binding sites and provide a reference for the construction of new potent HPTP beta inhibitors compounds. (C) 2019 Elsevier B.V. All rights reserved.