| Item type |
学術雑誌論文 / Journal Article(1) |
| 公開日 |
2025-06-25 |
| タイトル |
|
|
タイトル |
Synthesis, Biological Evaluation, in Silico ADMET Prediction, Molecular Docking and Dynamics Studies of 4‐phenoxyphenyl‐thiazole‐Schiff Base Derivatives |
|
言語 |
en |
| 言語 |
|
|
言語 |
eng |
| キーワード |
|
|
主題 |
Synthesis, Antimicrobial, Antioxidant, Docking, MD simulation |
| 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 |
|
|
アクセス権 |
embargoed access |
|
アクセス権URI |
http://purl.org/coar/access_right/c_f1cf |
| 著者 |
Setu, Karmokar
Monika, Das
Sumita, Saznin Marufa
Sohana, Afrin
Joya, Rani Debnath
Mohammad, Sayed Alam
Hiroshi, Nishino
Md. Aminul, Haque
Mohammad, Mostafizur Rahman
|
| 内容記述 |
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|
内容記述タイプ |
Abstract |
|
内容記述 |
A series of novel thiazole-Schiff base analogs (2a-2i) were synthesized through a multicomponent reaction involving thiosemicarbazide, 4-phenoxybenzaldehyde, and α-haloketone/phenacyl bromide derivatives. IR, 1H NMR, and HRMS spectroscopic techniques characterized the newly synthesized derivatives. These compounds were subsequently employed for their antimicrobial and antioxidant activities using agar disc diffusion and DPPH free radical scavenging methods. The multi-faceted activity of compound 2c was revealed in both In Vitro experiments. It exhibited the highest potency against Bacillus subtilis (26.0 ± 1.0 mm) and Aspergillus niger (22.3 ± 0.6 mm) which exceeded the inhibitory value of standard ceftriaxone (20.7 ± 0.6 mm) and amphotericin B (8.7 ± 0.6 mm), respectively. Additionally, 2c demonstrated a remarkable sevenfold increase in antioxidant capability (IC50 = 7.17 ± 2.61 µg/mL) compared to the standard ascorbic acid (IC50 = 49.69 ± 19.18 µg/mL). The in silico ADMET prediction demonstrated that most synthesized compounds adhered to Lipinski's rule of five and Veber's rule, with 2i being the exception with one violation. Molecular docking studies and dynamics simulation were conducted to explore potential binding sites, interactions, and stability of the ligand-protein complexes, providing insights aligned with the In Vitro results. |
| bibliographic_information |
en : Journal of Biochemical and Molecular Toxicology
巻 39,
号 6,
p. e70362,
発行年 2025-06-16
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| item_16_source_id_7 |
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収録物識別子 |
1099-0461 |
| item_16_relation_11 |
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関連タイプ |
isVersionOf |
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|
関連識別子 |
https://doi.org/10.1002/jbt.70362 |
| 権利 |
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|
権利情報 |
This is the peer reviewed version of the following article: [Journal of Biochemical and Molecular Toxicology, 2025; 39:e70362], which has been published in final form at [https://doi.org/10.1002/jbt.70362]. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions. This article may not be enhanced, enriched or otherwise transformed into a derivative work, without express permission from Wiley or by statutory rights under applicable legislation. Copyright notices must not be removed, obscured or modified. The article must be linked to Wiley’s version of record on Wiley Online Library and any embedding, framing or otherwise making available the article or pages thereof by third parties from platforms, services and websites other than Wiley Online Library must be prohibited. |
| 出版タイプ |
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|
出版タイプ |
AM |
|
出版タイプResource |
http://purl.org/coar/version/c_ab4af688f83e57aa |
| 出版者 |
|
|
出版者 |
Wiley |
10.1002_jbt.70362.pdf (2.1 MB)
