Investigation of bioactive compounds from Bacillus sp. against protein homologs CDC42 of Colletotrichum gloeosporioides causing anthracnose disease in cassava by using molecular docking and dynamics studies.

Autor:	Papathoti NK; School of Crop Production Technology, Suranaree University of Technology, Nakhon Ratchasima, Thailand., Mendam K; Department of Zoology, Dr. B.R. Ambedkar Open University, Hyderabad, Telangana, India., Sriram Kanduri BH; R&D Division, Sri Yuva Biotech Pvt Ltd., Hyderabad, Telangana, India., Thepbandit W; School of Crop Production Technology, Suranaree University of Technology, Nakhon Ratchasima, Thailand., Sangpueak R; School of Crop Production Technology, Suranaree University of Technology, Nakhon Ratchasima, Thailand., Saengchan C; School of Crop Production Technology, Suranaree University of Technology, Nakhon Ratchasima, Thailand., Hoang NH; School of Crop Production Technology, Suranaree University of Technology, Nakhon Ratchasima, Thailand., Megavath VS; Department of Biotechnology, Mahatma Gandhi University, Nalgonda, Telangana, India., Kurakula M; Department of Biotechnology, Mahatma Gandhi University, Nalgonda, Telangana, India., Le Thanh T; Department of Plant Protection, Can Tho University, Can Tho City, Viet Nam., Buensanteai N; School of Crop Production Technology, Suranaree University of Technology, Nakhon Ratchasima, Thailand.
Jazyk:	angličtina
Zdroj:	Frontiers in molecular biosciences [Front Mol Biosci] 2022 Sep 23; Vol. 9, pp. 1010603. Date of Electronic Publication: 2022 Sep 23 (Print Publication: 2022).
DOI:	10.3389/fmolb.2022.1010603
Abstrakt:	Manihot esculenta , commonly called cassava, is an economically valuable crop and important staple food, grown in tropical and subtropical regions of the world. Demand for cassava in the food and fuel industry is growing worldwide. However, anthracnose disease caused by Colletotrichum gloeosporioides severely affects cassava yield and production. The bioactive molecules from Bacillus are widely used to control fungal diseases in several plants. Therefore, in this study, bioactive compounds (erucamide, behenic acid, palmitic acid, phenylacetic acid, and β-sitosterol) from Bacillus megaterium were assessed against CDC42, a key protein for virulence, from C. gloeosporioides . Structure of the CDC42 protein was generated through the comparative homology modeling method. The binding site of the ligands and the stability of the complex were analyzed through docking and molecular dynamics simulation studies, respectively. Furthermore, a protein interaction network was envisaged through the STRING database, followed by enrichment analysis in the WebGestalt tool. From the enrichment analysis, it is apparent that bioactive from B. megaterium chiefly targets the MAP kinase pathway that is essential for filamentous growth and virulence. Further exploration through experimental studies could be advantageous for cassava improvement as well as to combat against C. gloeosporioides pathogen. Competing Interests: BK was employed by the company Sri Yuva Biotech Pvt Ltd. The remaining authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest. (Copyright © 2022 Papathoti, Mendam, Sriram Kanduri, Thepbandit, Sangpueak, Saengchan, Hoang, Megavath, Kurakula, Le Thanh and Buensanteai.)
Databáze:	MEDLINE
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