Computational analysis of difenoconazole interaction with soil chitinases

3rd International Conference on Mathematical Modeling in Physical Sciences

物理学;数学

Vldoiu, D.L.^1 ; Filimon, M.N.^1 ; Ostafe, V.^1 ; Isvoran, A.^1

Department of Biology-Chemistry, West University of Timisoara, 16 Pestalozzi, Timisoara

300115, Romania^1

关键词: Computational analysis;    Computational approach;    Fungicide difenoconazole;    Hydrophobic residues;    Molecular docking;    Potential binding;    Serratia marcescens;    Substrate-binding sites;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/574/1/012012/pdf
DOI  :  10.1088/1742-6596/574/1/012012

来源: IOP

【 摘 要 】

This study focusses on the investigation of the potential binding of the fungicide difenoconazole to soil chitinases using a computational approach. Computational characterization of the substrate binding sites of Serratia marcescens and Bacillus cereus chitinases using Fpocket tool reflects the role of hydrophobic residues for the substrate binding and the high local hydrophobic density of both sites. Molecular docking study reveals that difenoconazole is able to bind to Serratia marcescens and Bacillus cereus chitinases active sites, the binding energies being comparable.