دورية أكاديمية
أعرض في EDS

Discovery of novel SecA inhibitors against "Candidatus Liberibacter asiaticus" through virtual screening and biological evaluation.

التفاصيل البيبلوغرافية
العنوان: Discovery of novel SecA inhibitors against "Candidatus Liberibacter asiaticus" through virtual screening and biological evaluation.
المؤلفون: Zhang Z; Zhejiang Yangshengtang Institute of Natural Medication Co., Ltd, Hangzhou, China., Han Q; Zhejiang Yangshengtang Institute of Natural Medication Co., Ltd, Hangzhou, China., Mao X; Zhejiang Yangshengtang Institute of Natural Medication Co., Ltd, Hangzhou, China., Liu J; Zhejiang Yangshengtang Institute of Natural Medication Co., Ltd, Hangzhou, China., Wang W; Zhejiang Yangshengtang Institute of Natural Medication Co., Ltd, Hangzhou, China., Li D; Zhejiang Yangshengtang Institute of Natural Medication Co., Ltd, Hangzhou, China., Zhou F; Zhejiang Yangshengtang Institute of Natural Medication Co., Ltd, Hangzhou, China., Ke Y; Zhejiang Provincial Key Laboratory of Biometrology and Inspection & Quarantine, College of Life Sciences, China Jiliang University, Hangzhou, China., Xu L; Institute of Bioinformatics and Medical Engineering, Jiangsu University of Technology, Changzhou, China., Hu L; Zhejiang Yangshengtang Institute of Natural Medication Co., Ltd, Hangzhou, China.
المصدر: Chemical biology & drug design [Chem Biol Drug Des] 2021 Sep; Vol. 98 (3), pp. 395-404. Date of Electronic Publication: 2021 Jun 12.
نوع المنشور: Journal Article; Research Support, Non-U.S. Gov't
اللغة: English
بيانات الدورية: Publisher: Wiley-Blackwell Country of Publication: England NLM ID: 101262549 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1747-0285 (Electronic) Linking ISSN: 17470277 NLM ISO Abbreviation: Chem Biol Drug Des Subsets: MEDLINE
أسماء مطبوعة: Original Publication: Oxford : Wiley-Blackwell, 2006-
مواضيع طبية MeSH: Bacterial Proteins/*antagonists & inhibitors , Liberibacter/*metabolism , SecA Proteins/*antagonists & inhibitors , Small Molecule Libraries/*chemistry, Bacterial Proteins/metabolism ; Binding Sites ; Drug Evaluation, Preclinical ; Inhibitory Concentration 50 ; Liberibacter/drug effects ; Microbial Sensitivity Tests ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; SecA Proteins/metabolism ; Small Molecule Libraries/metabolism ; Small Molecule Libraries/pharmacology
مستخلص: "Candidatus Liberibacter asiaticus" (Ca. L. asiaticus) is the causal agent of Huanglongbing disease of citrus and current study focuses on the discovery of novel small-molecule inhibitors against SecA protein of Ca. L. asiaticus. In this study, homologous modeling was used to construct the three-dimensional structure of SecA. Then, molecular docking-based virtual screening and two rounds of in vitro bacteriostatic experiments were utilized to identify novel small-molecule inhibitors of SecA. Encouragingly, 93 compounds were obtained and two of them (P684-2850, P684-3808) showed strong antimicrobial activities against Liberibacter crescens BT-1 in bacteriostatic experiments. Finally, molecular dynamics simulations were employed to explore the binding modes of the receptor-ligand complexes. Results in MD simulations showed that compound P684-3808 was relatively stable during simulation, while compound P684-2850 left the binding pocket. Compound P684-3808 might be suitable as a lead compound for further development of antimicrobial compounds against SecA of Ca. L. asiaticus.
(© 2021 John Wiley & Sons A/S.)
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معلومات مُعتمدة: 81803430 National Science Foundation of China; 81803761 National Science Foundation of China; BE2019650 Natural Science Foundation of Jiangsu Province; 2019M652144 China Postdoctoral Science Foundation
فهرسة مساهمة: Keywords: Candidatus Liberibacter asiaticus; SecA inhibitors; biological experiment; molecular dynamics simulations; virtual screening
المشرفين على المادة: 0 (Bacterial Proteins)
0 (Small Molecule Libraries)
EC 7.4.2.4 (SecA Proteins)
تواريخ الأحداث: Date Created: 20210508 Date Completed: 20211123 Latest Revision: 20211123
رمز التحديث: 20231215
DOI: 10.1111/cbdd.13859
PMID: 33963664
قاعدة البيانات: MEDLINE
الوصف
تدمد:1747-0285
DOI:10.1111/cbdd.13859