| Item type |
学術雑誌論文 / Journal Article(1) |
| 公開日 |
2024-11-21 |
| タイトル |
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|
タイトル |
Design, synthesis, molecular docking, and dynamics studies of novel thiazole-Schiff base derivatives containing a fluorene moiety and the assessment of their antimicrobial and antioxidant activity |
|
言語 |
en |
| 言語 |
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|
言語 |
eng |
| キーワード |
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主題 |
Synthesis, biological activity, in silico |
| 資源タイプ |
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資源タイプ識別子 |
http://purl.org/coar/resource_type/c_6501 |
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資源タイプ |
journal article |
| アクセス権 |
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|
アクセス権 |
open access |
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アクセス権URI |
http://purl.org/coar/access_right/c_abf2 |
| 著者 |
Sumita, Saznin Marufa
Tasnim, Rahman
Mohammad, Mostafizur Rahman
Md. Mizanur, Rahman
Samira, Jarin Khan
Rownok, Jahan
Hiroshi, Nishino
Mohammad, Sayed Alam
Md. Aminul, Haque
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| 内容記述 |
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|
内容記述タイプ |
Abstract |
|
内容記述 |
In this study, a series of eighteen fluorene-containing substituted thiazole derivatives were synthesized and characterized via spectral analyses. The proposed compounds were screened for their in vitro antimicrobial activity, and it was found that compound 2a displayed a significant zone of inhibition (20.3 ± 0.6 mm) against B. subtilis and compound 2b exhibited inhibitory activity (30.3 ± 0.6 mm) against a C. albicans fungal strain. Furthermore, antioxidant activity was evaluated for all analogues, where 2f exhibited a fourfold higher antioxidant capability (11.73 ± 1.22 mg mL−1) than the standard ascorbic acid. Oral bioavailability and toxicological parameters were considered, and most of the compounds satisfied Lipinski's rule of five and Veber's rule, except for one violation by a few derivatives. Molecular docking and molecular dynamics simulation were performed, providing more explicit ideas on the binding interaction and stability of compounds that exhibited wet lab activity. Average RMSD and RMSF values ranged between 0.5 Å and 2.5 Å, which indicated the stability of ligands inside the complex, yielding some engrossing insights. |
| bibliographic_information |
en : RSC Advances
巻 14,
p. 35198-35214,
発行年 2024-11-04
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| item_16_source_id_7 |
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収録物識別子 |
2046-2069 |
| item_16_relation_11 |
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関連タイプ |
isIdenticalTo |
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関連識別子 |
https://doi.org/10.1039/d4ra04197f |
| 権利 |
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権利情報 |
(c) 2024 The Author(s). |
| 権利 |
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|
権利情報 |
This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. |
| 出版タイプ |
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|
出版タイプ |
VoR |
|
出版タイプResource |
http://purl.org/coar/version/c_970fb48d4fbd8a85 |
| 出版者 |
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出版者 |
Royal Society of Chemistry |
10.1039_d4ra04197f.pdf (2.4 MB)
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