Homology modeling of Candida albicans chitin synthase and its molecular docking study with FR-900403

Abstract

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.

Key words: fungal infections, chitin synthase, homology modeling, molecular docking

CLC Number:

R379.4

SUN Bin, LIU Min, ZHAO Shi-zhen, WANG Shi-ben, HUANG Hong-li. Homology modeling of Candida albicans chitin synthase and its molecular docking study with FR-900403[J]. Chinese Journal of Mycology, 2017, 12(4): 193-197,215.

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