中国真菌学杂志2017，Vol.12Issue(4)：193-197,215,6.
白念珠菌几丁质合成酶三维结构的同源建模及其与FR-900403的分子对接研究
Homology modeling of Candida albicans chitin synthase and its molecular docking study with FR-900403
摘要
Abstract
Objective In order to further explore the structural features of the active site of Candida albicans chitin synthase.Methods Homologous 3D model of Candida albicans chitin synthase was built on the basis of the crystal coordinates of Yeast Chitin synthase,while the reliability of the model was assessed by Ramachandran plot and Profile-3D analysis.The active site of Candida albicans chitin synthase was searched by Insight Ⅱ-binding site analysis and important functional residues were located at the active site.To explore the binding mode of the Chitin synthase inhibitors FR-900403 with the active site of Candida albicans chitin synthase,FR-900403 was docked into the active site.Results The binding pattern predicted by the affinity module revealed that important residues interacted with the inhibitors FR-900403.Conclusion The study provided further refinement of the chitin synthase inhibitor binding interaction that may be used as a basis for new structure-based design efforts and discovery of antifungal agents.关键词
真菌感染/几丁质合成酶/同源建模/分子对接Key words
fungal infections/chitin synthase/homology modeling/molecular docking分类
医药卫生引用本文复制引用
孙彬,刘敏,赵世振,王世本,黄宏丽..白念珠菌几丁质合成酶三维结构的同源建模及其与FR-900403的分子对接研究[J].中国真菌学杂志,2017,12(4):193-197,215,6.基金项目
国家自然科学基金(81703357),山东省自然科学基金(ZR201702060112) （81703357）
