دورية أكاديمية

Potential quorum-sensing inhibitor of Hafnia alvei H4—theaflavin-3,3´-digallate analyzed by virtual screening and molecular simulation

التفاصيل البيبلوغرافية
العنوان: Potential quorum-sensing inhibitor of Hafnia alvei H4—theaflavin-3,3´-digallate analyzed by virtual screening and molecular simulation
المؤلفون: Xue Li, Congyang Yan, Yanan Wang, Gongliang Zhang, Jingran Bi, Hongshun Hao, Hongman Hou
المصدر: Microbiology Spectrum, Vol 11, Iss 5 (2023)
بيانات النشر: American Society for Microbiology, 2023.
سنة النشر: 2023
المجموعة: LCC:Microbiology
مصطلحات موضوعية: quorum sensing inhibitor, virtual screening, TF3, Hafnia alvei, molecular docking, molecular dynamics simulation, Microbiology, QR1-502
الوصف: ABSTRACT Hafnia species can cause food spoilage via the quorum-sensing (QS) system. Thus, strategies that target QS in these bacteria might be a good approach to safeguard the quality of processed food. In this study, the amino acid sequence of the LasI Ha protein, a key QS regulator from Hafnia alvei H4, was used to construct its 3D structure for the virtual screening of potential QS inhibitors (QSIs) from the Bioactive Compound database. Four potential QSIs were obtained, and these were all theaflavins (TFs). Among them, theaflavin-3,3´-digallate (TF3) was found to outperform the others, displaying a higher docking score according to molecular docking analysis, and required only a sub-minimal inhibitory concentration (31.25 mM) to cause a significant decrease in the production of the autoinducer N-acyl homoserine lactone in H. alvei H4 and up to 60.5% inhibition of its motility. Furthermore, molecular simulation results indicated that TF3 could stably bind to a cavity within LasI Ha to form stable hydrogen bonds and hydrophobic interactions with various key residues of the protein to exert the inhibitory effect. Thus, TF3 may be considered a potential compound to protect against food spoilage caused by H. alvei H4 via the quorum quenching. IMPORTANCE Hafnia alvei, the main strain studied in this paper, is often isolated from spoiled foods, especially refrigerated protein-based raw foods, and is generally considered to be a spoilage bacterium whose spoilage-causing properties may be closely related to its own very strong population-sensing activity, so the strategy of quorum quenching against H. alvei H4 may be a good way to guarantee the quality of processed foods. Given the current global requirements for food safety and quality, coupled with negative consumer perceptions of the excessive inclusion of synthetic chemicals in food products, the use of natural compounds as QSIs in the storage of aquatic food products would seem more attractive.
نوع الوثيقة: article
وصف الملف: electronic resource
اللغة: English
تدمد: 2165-0497
العلاقة: https://doaj.org/toc/2165-0497Test
DOI: 10.1128/spectrum.02671-23
الوصول الحر: https://doaj.org/article/1b88815ba4034f20b5e8ab072c6b402dTest
رقم الانضمام: edsdoj.1b88815ba4034f20b5e8ab072c6b402d
قاعدة البيانات: Directory of Open Access Journals
الوصف
تدمد:21650497
DOI:10.1128/spectrum.02671-23