Insilico Characterization, Molecular Dynamics Simulation and Expression Analysis of Two Class I Chitinases from Aloe barbadensis

Abstract

Chitinases are involved in chitin catabolism of fungi and bacteria but are also widely distributed in plantKingdome as defense molecules. Chitinases are known for their diversity and vast potential uses viz biocontrol agents for plant pathogens and insects, biopesticides, chitioligosaccharides, single cell protein production from chitinous wastes etc. Plant chitinases have been classified in various classes (Class I-VII)based ontheir domain organizations. In present study, two class I chitinases were identified from tropical plant Aloe barbadensis (family Asphodelaceae). A. barbadensisis well known for its diverse medicinal uses.Despite immense pharmacological uses, very little genomic and molecular information is available for this plant. In this study, two putative chitinase sequences were identified from raw transcriptome data of Aloe barbadensis. Their domain analysis showed that these chitinases belong to class I. Homology models were generated using putative chitinase sequences for their structural analysis. To further analyze the substrate binding for these chitinases, docking was performed with substrate. Finally, 50 ns MD simulation revealed that both putative chitinase structures are stable and shows differences in structural fluctuations. This is first report to identify such gene information from A. barbadensis and may be helpful in the development of potent biocontrol agents against plant pathogens.