WEKO3
アイテム
In silico Identification of Potential Inhibitors against Staphylococcus aureus
Tyrosyl-tRNA Synthetase
Tyrosyl-tRNA Synthetase
http://hdl.handle.net/10228/0002000602
http://hdl.handle.net/10228/0002000602bb20cd16-ec07-47a9-af29-9eca5079b3ce
| 名前 / ファイル | ライセンス | アクション |
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10430119.pdf (3.1 MB)
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| Item type | 学術雑誌論文 = Journal Article(1) | |||||||||||||||||
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| 公開日 | 2024-05-09 | |||||||||||||||||
| 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 | |||||||||||||||||
| タイトル | ||||||||||||||||||
| タイトル | In silico Identification of Potential Inhibitors against Staphylococcus aureus Tyrosyl-tRNA Synthetase |
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| 言語 | en | |||||||||||||||||
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| 言語 | eng | |||||||||||||||||
| 著者 |
Monobe, Kohei
× Monobe, Kohei
× Taniguchi, Hinata
× 青木, 俊介
WEKO
35472
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| 抄録 | ||||||||||||||||||
| 内容記述タイプ | Abstract | |||||||||||||||||
| 内容記述 | Background: Drug-resistant Staphylococcus aureus (S. aureus) has spread from nosocomial to community-acquired infections. Novel antimicrobial drugs that are effective against resistant strains should be developed. S. aureus tyrosyl-tRNA synthetase (saTyrRS) is considered essential for bacterial survival and is an attractive target for drug screening. Objectives: The purpose of this study was to identify potential new inhibitors of saTyrRS by screening compounds in silico and evaluating them using molecular dynamics (MD) simulations. Methods: A 3D structural library of 154,118 compounds was screened using the DOCK and GOLD docking simulations and short-time MD simulations. The selected compounds were subjected to MD simulations of a 75-ns time frame using GROMACS. Results: Thirty compounds were selected by hierarchical docking simulations. The binding of these compounds to saTyrRS was assessed by short-time MD simulations. Two compounds with an average value of less than 0.15 nm for the ligand RMSD were ultimately selected. The longtime (75 ns) MD simulation results demonstrated that two novel compounds bound stably to saTyrRS in silico. Conclusion: Two novel potential saTyrRS inhibitors with different skeletons were identified by in silico drug screening using MD simulations. The in vitro validation of the inhibitory effect of these compounds on enzyme activity and their antibacterial effect on drug-resistant S. aureus would be useful for developing novel antibiotics. |
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| 言語 | en | |||||||||||||||||
| 書誌情報 |
en : Current Computer-Aided Drug Design 巻 20, 号 5, p. 452-462, 発行日 2023-07-03 |
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| 出版社 | ||||||||||||||||||
| 出版者 | Bentham Science Publishers | |||||||||||||||||
| 言語 | en | |||||||||||||||||
| DOI | ||||||||||||||||||
| 関連タイプ | isIdenticalTo | |||||||||||||||||
| 識別子タイプ | DOI | |||||||||||||||||
| 関連識別子 | https://doi.org/10.2174/1573409919666230612120819 | |||||||||||||||||
| ISSN | ||||||||||||||||||
| 収録物識別子タイプ | PISSN | |||||||||||||||||
| 収録物識別子 | 1573-4099 | |||||||||||||||||
| ISSN | ||||||||||||||||||
| 収録物識別子タイプ | EISSN | |||||||||||||||||
| 収録物識別子 | 1573-4099 | |||||||||||||||||
| 著作権関連情報 | ||||||||||||||||||
| 権利情報 | Copyright (c) 2024 Bentham Science Publishers | |||||||||||||||||
| キーワード | ||||||||||||||||||
| 主題Scheme | Other | |||||||||||||||||
| 主題 | Staphylococcus aureus | |||||||||||||||||
| キーワード | ||||||||||||||||||
| 主題Scheme | Other | |||||||||||||||||
| 主題 | drug-resistant strain | |||||||||||||||||
| キーワード | ||||||||||||||||||
| 主題Scheme | Other | |||||||||||||||||
| 主題 | tyrosyl-tRNA synthetase | |||||||||||||||||
| キーワード | ||||||||||||||||||
| 主題Scheme | Other | |||||||||||||||||
| 主題 | docking | |||||||||||||||||
| キーワード | ||||||||||||||||||
| 主題Scheme | Other | |||||||||||||||||
| 主題 | molecular dynamics | |||||||||||||||||
| キーワード | ||||||||||||||||||
| 主題Scheme | Other | |||||||||||||||||
| 主題 | MM-PBSA | |||||||||||||||||
| 出版タイプ | ||||||||||||||||||
| 出版タイプ | AM | |||||||||||||||||
| 出版タイプResource | http://purl.org/coar/version/c_ab4af688f83e57aa | |||||||||||||||||
| 査読の有無 | ||||||||||||||||||
| 値 | yes | |||||||||||||||||
| 研究者情報 | ||||||||||||||||||
| URL | https://hyokadb02.jimu.kyutech.ac.jp/html/282_ja.html | |||||||||||||||||
| 論文ID（連携） | ||||||||||||||||||
| 値 | 10430119 | |||||||||||||||||
| 連携ID | ||||||||||||||||||
| 値 | 12174 | |||||||||||||||||
