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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
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...
Autores principales: | , , , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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Frontiers Media S.A.
2022
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9537347/ https://www.ncbi.nlm.nih.gov/pubmed/36213126 http://dx.doi.org/10.3389/fmolb.2022.1010603 |
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author | Papathoti, Narendra Kumar Mendam, Kishore Sriram Kanduri, Bala Hanumath Thepbandit, Wannaporn Sangpueak, Rungthip Saengchan, Chanon Hoang, Nguyen Huy Megavath, Vineela Sai Kurakula, Madhuri Le Thanh, Toan Buensanteai, Natthiya |
author_facet | Papathoti, Narendra Kumar Mendam, Kishore Sriram Kanduri, Bala Hanumath Thepbandit, Wannaporn Sangpueak, Rungthip Saengchan, Chanon Hoang, Nguyen Huy Megavath, Vineela Sai Kurakula, Madhuri Le Thanh, Toan Buensanteai, Natthiya |
author_sort | Papathoti, Narendra Kumar |
collection | PubMed |
description | 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. |
format | Online Article Text |
id | pubmed-9537347 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | Frontiers Media S.A. |
record_format | MEDLINE/PubMed |
spelling | pubmed-95373472022-10-08 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 Papathoti, Narendra Kumar Mendam, Kishore Sriram Kanduri, Bala Hanumath Thepbandit, Wannaporn Sangpueak, Rungthip Saengchan, Chanon Hoang, Nguyen Huy Megavath, Vineela Sai Kurakula, Madhuri Le Thanh, Toan Buensanteai, Natthiya Front Mol Biosci Molecular Biosciences 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. Frontiers Media S.A. 2022-09-23 /pmc/articles/PMC9537347/ /pubmed/36213126 http://dx.doi.org/10.3389/fmolb.2022.1010603 Text en Copyright © 2022 Papathoti, Mendam, Sriram Kanduri, Thepbandit, Sangpueak, Saengchan, Hoang, Megavath, Kurakula, Le Thanh and Buensanteai. https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms. |
spellingShingle | Molecular Biosciences Papathoti, Narendra Kumar Mendam, Kishore Sriram Kanduri, Bala Hanumath Thepbandit, Wannaporn Sangpueak, Rungthip Saengchan, Chanon Hoang, Nguyen Huy Megavath, Vineela Sai Kurakula, Madhuri Le Thanh, Toan Buensanteai, Natthiya 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 |
title | 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 |
title_full | 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 |
title_fullStr | 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 |
title_full_unstemmed | 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 |
title_short | 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 |
title_sort | 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 |
topic | Molecular Biosciences |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9537347/ https://www.ncbi.nlm.nih.gov/pubmed/36213126 http://dx.doi.org/10.3389/fmolb.2022.1010603 |
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