DataSheet1_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.docx

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.

木薯（Manihot esculenta）是一种兼具经济价值的重要主食作物，在全球热带及亚热带区域广泛种植。全球食品与能源工业对木薯的需求量正逐年攀升。然而，由胶孢炭疽菌（Colletotrichum gloeosporioides）引发的炭疽病会严重制约木薯的产量与产业发展。芽孢杆菌（Bacillus）来源的生物活性分子已被广泛应用于多种植物的真菌病害防控工作中。因此，本研究针对巨大芽孢杆菌（Bacillus megaterium）所产生的生物活性成分（芥酰胺、山嵛酸、棕榈酸、苯乙酸及β-谷甾醇），评估其对胶孢炭疽菌关键毒力蛋白CDC42的作用效果。研究人员通过比较同源建模法构建了CDC42蛋白的三维结构。分别通过分子对接与分子动力学模拟实验，分析配体结合位点及蛋白-配体复合物的稳定性。此外，本研究借助STRING数据库构建蛋白互作网络，并通过WebGestalt工具开展富集分析。富集分析结果表明，巨大芽孢杆菌来源的生物活性成分主要靶向参与丝状生长与毒力调控的丝裂原活化蛋白激酶（MAP kinase）通路。后续通过实验开展深入研究，有望为木薯品种改良以及对抗胶孢炭疽菌病害提供可行的解决方案。