| Item type |
学術雑誌論文 / Journal Article(1) |
| 公開日 |
2025-02-07 |
| タイトル |
|
|
タイトル |
Synthesis, antimicrobial evaluation, ADMET prediction, molecular docking and dynamics studies of pyridine and thiophene moiety-containing chalcones |
|
言語 |
en |
| 言語 |
|
|
言語 |
eng |
| キーワード |
|
|
主題 |
chalcone, antimicrobial activities, ADMET, docking, molecular dynamics |
| 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 |
|
資源タイプ |
journal article |
| アクセス権 |
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|
アクセス権 |
open access |
|
アクセス権URI |
http://purl.org/coar/access_right/c_abf2 |
| 著者 |
Fahmida, Akhter
Sumita, Saznin Marufa
S.M.Anyet, Ullah Shohag
Hiroshi, Nishino
Mohammad, Sayed Alam
Md.Aminul, Haque
Mohammad, Mostafizur Rahman
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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, three pyridine- and four thiophene-containing chalcone derivatives were synthesized via Claisen–Schmidt condensation reaction, where five derivatives were new. Different spectral analyses (IR, 1H NMR, HRMS) clarified the structures and these proposed compounds were screened for antimicrobial activity by the agar disc diffusion technique. Compound 1c was conspicuously active against most of the bacterial and fungal strains. It displayed higher activity against Bacillus cereus (22.3 ± 0.6 mm), Shigella sonnei (43.3 ± 0.6 mm) and Shigella boydii (34.0 ± 1.0 mm) compared to the standard ceftriaxone (20.3 ± 0.6 mm, 40.3 ± 0.6 mm and 25.7 ± 0.6 mm, respectively). In addition, the exhibited inhibition zone of compound 1c against all fungal strains was higher than that of the standard amphotericin B. All the newly synthesized derivatives satisfied the ADME properties, and no toxicological risks were found. All compounds were docked against three protein receptors with the range of binding affinity of −6.3 to −9.6 kcal mol−1. Molecular dynamics simulation was scrutinized further for compound 1c in three protein–ligand complexes where root mean square deviation and root mean square fluctuation data were below 2 Å, proposing its stability inside and minimal structural changes. |
| bibliographic_information |
en : ROYAL SOCIETY OPEN SCIENCE
巻 12,
p. 241411,
発行年 2025-01-29
|
| item_16_source_id_7 |
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収録物識別子 |
2054-5703 |
| 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/10.1098/rsos.241411 |
| 権利 |
|
|
権利情報 |
(C) 2025 The Authors. |
| 権利 |
|
|
権利情報 |
Published by the Royal Society under the terms of the Creative Commons Attribution License http://creativecommons.org/licenses/by/4.0/, which permits unrestricted use, provided the original author and source are credited. |
| 出版タイプ |
|
|
出版タイプ |
VoR |
|
出版タイプResource |
http://purl.org/coar/version/c_970fb48d4fbd8a85 |
| 出版者 |
|
|
出版者 |
THE ROYAL SOCIETY |
10.1098_rsos.241411.pdf (3.3 MB)
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