Homology modeling of Candida albicans chitin synthase and its molecular docking study with FR-900403
SUN Bin
LIU Min
ZHAO Shi-zhen
WANG Shi-ben
HUANG Hong-li
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.
Keywords：fungal infectionschitin synthasehomology modelingmolecular docking
Publication Date：2017-01-01
Online Publishing Date：2025-08-15(First online date of this platform, not the publication date of the document)
Pages：6( 193-197,215 )