Identification of Thiazoloquin(az)olin(on)es Derivatives as CD38 Inhibitors Through 3D-QSAR and Molecular Docking Simulations

Title:Identification of Thiazoloquin(az)olin(on)es Derivatives as CD38 Inhibitors Through 3D-QSAR and Molecular Docking Simulations

Volume: 14 Issue: 2

Author(s): Xiaodong Gao and Yujie Ren

Affiliation:

Keywords: 3D-QDAR, docking, CD38 inhibitor, Topomer CoMFA, CoMFA, CoMSIA

Abstract: CD38 is regarded as a potential target. Inhibitors against CD38 can regulate calcium metabolism in human body to impede the occurrence of disease, including diabetes and myeloma. In this work, 47 thiazoloquin(az)olin(on)es analogues with high pIC₅₀ values in the micromolar ranges are studied by three-dimensional quantitative structure-activity relationship (3D-QSAR) and molecular docking. The comparative molecule field analysis (i.e., CoMFA q² = 0.790; r² = 0.967; r_pred ² = 0.872) and comparative molecular similarity indices analysis (i.e., CoMSIA q² = 0.723; r² = 0.969; r_pred ² = 0.815) are applied. Then, the Topomer CoMFA method is performed to validate these models, and the results show that this model has q² = 0.662, r² = 0.915 and r_pred ² = 0.704. These results indicate that the three models have good predictive abilities. Subsequently, molecular docking highlights the important interactions between the ligand and the CD38 receptor protein.

Cite this article as:

Gao Xiaodong and Ren Yujie, Identification of Thiazoloquin(az)olin(on)es Derivatives as CD38 Inhibitors Through 3D-QSAR and Molecular Docking Simulations, Letters in Drug Design & Discovery 2017; 14 (2) . https://dx.doi.org/10.2174/1570180813666160919121104

DOI https://dx.doi.org/10.2174/1570180813666160919121104	Print ISSN 1570-1808
Publisher Name Bentham Science Publisher	Online ISSN 1875-628X