دورية أكاديمية
Synthesis, antimicrobial activity, DFT-calculation, and docking of 4-(1,3,4-thiadiazol-2-yl)-containing polysubstituted pyrroles
| العنوان: | Synthesis, antimicrobial activity, DFT-calculation, and docking of 4-(1,3,4-thiadiazol-2-yl)-containing polysubstituted pyrroles |
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| المؤلفون: | Sergiy Kemskyi, Alina Grozav, Vitalii Chornous, Nina Yakovychuk, Mariana Fedoriv, Dmytro Melnyk, Oksana Melnyk, Mykhailo Vovk |
| المصدر: | Current Chemistry Letters, Vol 13, Iss 4, Pp 761-776 (2024) |
| بيانات النشر: | Growing Science, 2024. |
| سنة النشر: | 2024 |
| المجموعة: | LCC:Chemistry |
| مصطلحات موضوعية: | Chemistry, QD1-999 |
| الوصف: | A series of new 4-(1,3,4-thiadiazol-2-yl)-containing polysubstituted pyrroles 3 a-k has been synthesized by a preparative convenient method from ethyl 5-chloro-4-formyl-1H-pyrrole-3-carboxylates 1 a-e, which were selectively transformed into the corresponding polysubstituted pyrrole-4-carboxylic acids 2 а-е using sodium hypochlorite as an oxidizer. Further, they were transformed into the target compounds with a high yield using the cyclocondensation with N-mono- or N,N-disubstituted thiosemicarbazides in the boiling phosphorus trichloroxide. As seen from the screening of antimicrobial activity, the synthesized compounds exhibit the inhibiting and bactericide activity against some bacteria and fungi. The highest activity has been established for the compounds 3 a, c, e-h, j against the strain Klebsiella pneumoniae (МІС=31.25 µg/mL). The calculated HOMO energy level proves that the compound 3 с is the most reactive ligand for the interaction with a protein receptor. The molecular docking data show that the compound 3 h has the highest affinity to the ThiM Klebsiella pneumoniae kinase. |
| نوع الوثيقة: | article |
| وصف الملف: | electronic resource |
| اللغة: | English |
| تدمد: | 1927-7296 1927-730X |
| Relation: | http://www.growingscience.com/ccl/Vol13/ccl_2024_16.pdf; https://doaj.org/toc/1927-7296; https://doaj.org/toc/1927-730X |
| DOI: | 10.5267/j.ccl.2024.3.005 |
| URL الوصول: | https://doaj.org/article/bbacb170f4564b70968c51406549c103 |
| رقم الأكسشن: | edsdoj.bbacb170f4564b70968c51406549c103 |
| قاعدة البيانات: | Directory of Open Access Journals |
Full Text Finder | تدمد: | 19277296 1927730X |
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| DOI: | 10.5267/j.ccl.2024.3.005 |