{"title":"探索海洋化合物作为潜在生物控制剂防治白粉病,促进农业可持续发展:一种基于计算机的方法。","authors":"Gokul Sudhakaran, Xinghui Liu, Bader O Almutairi, Moovendhan Meivelu, Kuppusamy Sathishkumar","doi":"10.1080/14786419.2024.2409985","DOIUrl":null,"url":null,"abstract":"<p><p>Powdery mildew is a pervasive fungal disease causing significant economic losses globally. Continuous use of synthetic fungicides has led to environmental concerns and resistant fungal strains. This study explores marine-derived cephalostatins from the South African Natural Compounds Database as novel fungicidal agents for managing powdery mildew. Using molecular docking techniques, we investigated the interaction between selected cephalostatins and critical proteins involved in powdery mildew pathogenesis. Compounds were selected based on drug-likeness and bioactivity, adhering to Lipinski's Rule of Five. Molecular interactions, binding affinities, and stability were analysed using AutoDock Vina, PyMOL, and Discovery Studio. Cephalostatin 17 exhibited the highest binding affinity (-10.4 kcal/mol), indicating strong potential for inhibiting fungal growth through significant hydrogen bonding and hydrophobic interactions. The study's primary limitation is the reliance on computational predictions, necessitating experimental validation. Cephalostatin 17 stands out as a promising candidate for sustainable agricultural practices.</p>","PeriodicalId":18990,"journal":{"name":"Natural Product Research","volume":null,"pages":null},"PeriodicalIF":1.9000,"publicationDate":"2024-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Exploring marine compounds as potential biocontrol agents against powdery mildew for agricultural sustainability: a computer-based approach.\",\"authors\":\"Gokul Sudhakaran, Xinghui Liu, Bader O Almutairi, Moovendhan Meivelu, Kuppusamy Sathishkumar\",\"doi\":\"10.1080/14786419.2024.2409985\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>Powdery mildew is a pervasive fungal disease causing significant economic losses globally. Continuous use of synthetic fungicides has led to environmental concerns and resistant fungal strains. This study explores marine-derived cephalostatins from the South African Natural Compounds Database as novel fungicidal agents for managing powdery mildew. Using molecular docking techniques, we investigated the interaction between selected cephalostatins and critical proteins involved in powdery mildew pathogenesis. Compounds were selected based on drug-likeness and bioactivity, adhering to Lipinski's Rule of Five. Molecular interactions, binding affinities, and stability were analysed using AutoDock Vina, PyMOL, and Discovery Studio. Cephalostatin 17 exhibited the highest binding affinity (-10.4 kcal/mol), indicating strong potential for inhibiting fungal growth through significant hydrogen bonding and hydrophobic interactions. The study's primary limitation is the reliance on computational predictions, necessitating experimental validation. Cephalostatin 17 stands out as a promising candidate for sustainable agricultural practices.</p>\",\"PeriodicalId\":18990,\"journal\":{\"name\":\"Natural Product Research\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.9000,\"publicationDate\":\"2024-10-04\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Natural Product Research\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1080/14786419.2024.2409985\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, APPLIED\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Natural Product Research","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1080/14786419.2024.2409985","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, APPLIED","Score":null,"Total":0}
Exploring marine compounds as potential biocontrol agents against powdery mildew for agricultural sustainability: a computer-based approach.
Powdery mildew is a pervasive fungal disease causing significant economic losses globally. Continuous use of synthetic fungicides has led to environmental concerns and resistant fungal strains. This study explores marine-derived cephalostatins from the South African Natural Compounds Database as novel fungicidal agents for managing powdery mildew. Using molecular docking techniques, we investigated the interaction between selected cephalostatins and critical proteins involved in powdery mildew pathogenesis. Compounds were selected based on drug-likeness and bioactivity, adhering to Lipinski's Rule of Five. Molecular interactions, binding affinities, and stability were analysed using AutoDock Vina, PyMOL, and Discovery Studio. Cephalostatin 17 exhibited the highest binding affinity (-10.4 kcal/mol), indicating strong potential for inhibiting fungal growth through significant hydrogen bonding and hydrophobic interactions. The study's primary limitation is the reliance on computational predictions, necessitating experimental validation. Cephalostatin 17 stands out as a promising candidate for sustainable agricultural practices.
期刊介绍:
The aim of Natural Product Research is to publish important contributions in the field of natural product chemistry. The journal covers all aspects of research in the chemistry and biochemistry of naturally occurring compounds.
The communications include coverage of work on natural substances of land and sea and of plants, microbes and animals. Discussions of structure elucidation, synthesis and experimental biosynthesis of natural products as well as developments of methods in these areas are welcomed in the journal. Finally, research papers in fields on the chemistry-biology boundary, eg. fermentation chemistry, plant tissue culture investigations etc., are accepted into the journal.
Natural Product Research issues will be subtitled either ""Part A - Synthesis and Structure"" or ""Part B - Bioactive Natural Products"". for details on this , see the forthcoming articles section.
All manuscript submissions are subject to initial appraisal by the Editor, and, if found suitable for further consideration, to peer review by independent, anonymous expert referees. All peer review is single blind and submission is online via ScholarOne Manuscripts.