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アイテム
Discovery of Novel Antimicrobial-Active Compounds and Their Analogues by In Silico Small Chemical Screening Targeting Staphylococcus aureus MurB
http://hdl.handle.net/10228/0002001805
http://hdl.handle.net/10228/00020018053754fd3a-cb79-4404-a27f-6e103070aa9c
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
10461896.pdf (2.0 MB)
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| アイテムタイプ | 共通アイテムタイプ(1) | |||||||||||||
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| 公開日 | 2025-07-29 | |||||||||||||
| タイトル | ||||||||||||||
| タイトル | Discovery of Novel Antimicrobial-Active Compounds and Their Analogues by In Silico Small Chemical Screening Targeting Staphylococcus aureus MurB | |||||||||||||
| 言語 | en | |||||||||||||
| 著者 |
Okubo, Saya
× Okubo, Saya
× Hirose, Shoki
× 青木, 俊介
WEKO
35472
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| 著作権関連情報 | ||||||||||||||
| 権利情報 | Copyright (c) 2025 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). | |||||||||||||
| 言語 | en | |||||||||||||
| 抄録 | ||||||||||||||
| 内容記述タイプ | Abstract | |||||||||||||
| 内容記述 | Methicillin-resistant Staphylococcus aureus is a serious problem in healthcare due to its lethal severe infections and resistance to most antimicrobial agents. The number of new approved antimicrobial agents is declining, and combined with the spread of drug-resistant bacteria, it is predicted that effective antimicrobial agents against multidrug-resistant bacteria will be exhausted. We conducted in silico and in vitro discovery of novel antimicrobial small molecules targeting the SaMurB enzyme involved in cell wall synthesis in Staphylococcus aureus (S. aureus). We performed hierarchical structure-based drug screenings to identify compounds and their analogues using a library of approximately 1.3 million compound structures. In vitro experiments with Staphylococcus epidermidis (S. epidermidis) identified three compounds (SH5, SHa6, and SHa13) that exhibit antibacterial activity. These three compounds do not have toxicity against human-derived cells. SHa13 exhibited remarkable activity (IC50 value =1.64 ± 0.01 µM). The active compound was predicted to bind to the active site of SaMurB by forming a hydrogen bond with Arg188 in both R and S bodies. These data provide a starting point for the development of novel cell wall synthesis inhibitors as antimicrobial agents targeting SaMurB. | |||||||||||||
| 言語 | en | |||||||||||||
| 書誌情報 |
en : Molecules 巻 30, 号 7, p. 1477, 発行日 2025-03-26 |
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| 出版社 | ||||||||||||||
| 出版者 | MDPI | |||||||||||||
| 言語 | en | |||||||||||||
| キーワード | ||||||||||||||
| 言語 | en | |||||||||||||
| 主題Scheme | Other | |||||||||||||
| 主題 | Staphylococcus | |||||||||||||
| キーワード | ||||||||||||||
| 言語 | en | |||||||||||||
| 主題Scheme | Other | |||||||||||||
| 主題 | MurB | |||||||||||||
| キーワード | ||||||||||||||
| 言語 | en | |||||||||||||
| 主題Scheme | Other | |||||||||||||
| 主題 | SBDS | |||||||||||||
| キーワード | ||||||||||||||
| 言語 | en | |||||||||||||
| 主題Scheme | Other | |||||||||||||
| 主題 | virtual screening | |||||||||||||
| キーワード | ||||||||||||||
| 言語 | en | |||||||||||||
| 主題Scheme | Other | |||||||||||||
| 主題 | MD simulation | |||||||||||||
| キーワード | ||||||||||||||
| 言語 | en | |||||||||||||
| 主題Scheme | Other | |||||||||||||
| 主題 | in vitro experiment | |||||||||||||
| キーワード | ||||||||||||||
| 言語 | en | |||||||||||||
| 主題Scheme | Other | |||||||||||||
| 主題 | enantiomer | |||||||||||||
| 言語 | ||||||||||||||
| 言語 | eng | |||||||||||||
| 資源タイプ | ||||||||||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||||||||||
| 資源タイプ | journal article | |||||||||||||
| 出版タイプ | ||||||||||||||
| 出版タイプ | VoR | |||||||||||||
| 出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||||||||||
| DOI | ||||||||||||||
| 識別子タイプ | DOI | |||||||||||||
| 関連識別子 | https://doi.org/10.3390/molecules30071477 | |||||||||||||
| ISSN | ||||||||||||||
| 収録物識別子タイプ | EISSN | |||||||||||||
| 収録物識別子 | 1420-3049 | |||||||||||||
| 研究者情報 | ||||||||||||||
| URL | https://hyokadb02.jimu.kyutech.ac.jp/html/282_ja.html | |||||||||||||
| 論文ID（連携） | ||||||||||||||
| 値 | 10461896 | |||||||||||||
| 連携ID | ||||||||||||||
| 値 | 14733 | |||||||||||||
