MATEC Web of Conferences
Volume 44, 20162016 International Conference on Electronic, Information and Computer Engineering
|Number of page(s)
|Electronics, Information and Engineering Application
|08 March 2016
AutoGPA-Based 3D-QSAR Modeling and Molecular Docking Study on Factor Xa Inhibitors as Anticoagulant Agents
Country College of Pharmaceutical Sciences, Zhejiang University of Technology, 310014 Hangzhou, China
2 Taizhou Municipal Hospital of Zhejiang Province, 318000 Taizhou, China
The three-dimensional-quantitative structure activity relationship (3D-QSAR) studies were performed on a series of direct factor Xa (FXa) inhibitors using AutoGPA-based modeling method in this paper. A training set of 38 molecules and a test set containing 10 molecules were used to build the 3D-QSAR model and validate the derived model, respectively. The developed model with correlation coefficients (r2) of 0.8564 and cross-validated correlation coefficients (q2) of 0.6721 were validated by an external test set of 10 molecules with predicted correlation coefficient (rpred2) of 0.6077. Docking study of FXa inhibitors and FXa active site was performed to check the induced pharmacophore query and comparative molecular field analysis (CoMFA) contour maps using MOE2012.10. It was proved to be coincidence with the interaction information between ligand and FXa active site and was rendered to provide a useful tool to improve FXa inhibitors.
© Owned by the authors, published by EDP Sciences, 2016
This is an Open Access article distributed under the terms of the Creative Commons Attribution License 4.0, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.