| Item type |
学術雑誌論文 / Journal Article(1) |
| 公開日 |
2025-03-18 |
| タイトル |
|
|
タイトル |
Synthesis, antibacterial activity, in silico ADMET prediction, docking, and molecular dynamics studies of substituted phenyl and furan ring containing thiazole Schiff base derivatives |
|
言語 |
en |
| 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 |
| アクセス権 |
|
|
アクセス権 |
open access |
|
アクセス権URI |
http://purl.org/coar/access_right/c_abf2 |
| 著者 |
Md. Din, Islam
Joyanta, Kumar Saha
Sumita, Saznin Marufa
Tanmoy, Kumar Kundu
Ismail, Hossain
Hiroshi, Nishino
Mohammad, Sayed Alam
Md. Aminul, Haque
Mohammad, Mostafizur Rahman
|
| 内容記述 |
|
|
内容記述タイプ |
Abstract |
|
内容記述 |
This study synthesized eighteen phenyl and furan rings containing thiazole Schiff base derivatives 2(a–r) in five series, and spectral analyses confirmed their structures. The in vitro antibacterial activities of the synthesized analogs against two gram-positive and two gram-negative bacteria were evaluated by disk diffusion technique. Compounds (2d) and (2n) produced prominently high zone of inhibition with 48.3 ± 0.6 mm and 45.3 ± 0.6 mm against B. subtilis, respectively, compared to standard ceftriaxone (20.0 ± 1.0 mm). However, the antibacterial potency of the compounds with furan ring was more notable than that of phenyl ring-containing derivatives. Molecular docking and dynamic study were performed based on the wet lab outcomes of (2d) and (2n), where both derivatives remained in the binding site of the receptors during the whole simulation time with RMSD and RMSF values below 2 nm. In silico ADMET prediction studies of the synthesized compounds validated their oral bioavailability. A more detailed study of the quantitative structure-activity relationship is required to predict structural modification on bioactivity and MD simulation to understand their therapeutic potential and pharmacokinetics. |
| bibliographic_information |
en : PLOS ONE
巻 20(3),
p. e0318999,
発行年 2025-03-10
|
| item_16_source_id_7 |
|
|
収録物識別子 |
1932-6203 |
| item_16_relation_11 |
|
|
関連タイプ |
isIdenticalTo |
|
|
関連識別子 |
https://doi.org/10.1371/journal.pone.0318999 |
| 権利 |
|
|
権利情報 |
(C) 2025 Islam et al. |
| 権利 |
|
|
権利情報 |
This is an open access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, 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 |
Public Library of Science |
10.1371_journal.pone.0318999.pdf (3.3 MB)
.png)
