硫脲
化学
对接(动物)
抗菌剂
立体化学
组合化学
蛋白质数据库
青霉素结合蛋白
生物活性
活动站点
抗菌活性
体外
青霉素
酶
生物化学
有机化学
抗生素
细菌
医学
生物
护理部
遗传学
作者
Ehsan Ullah Mughal,Amina Sadiq,Muhammad Hamayun,Muhammad Naveed Zafar,Nighat Fatima,Muhammad Arfat Yameen,Syed Aun Muhammad,Amara Mumtaz,Ishtiaq Ahmed,Tehseen Fatima
出处
期刊:Letters in Drug Design & Discovery
[Bentham Science]
日期:2018-02-09
卷期号:15 (11): 1189-1201
被引量:10
标识
DOI:10.2174/1570180815666180209151516
摘要
Introduction: Dihydropyrimidine scaffold represent an important class of pharmacologically active nitrogen containing heterocyclic compounds. A wide range of molecules with dihydropyrimidine moieties have important role in medicinal chemistry on account of their potential biological activities. Methodology: A series of 3,4-dihydropyrimidine-2(1H)-thione derivatives have been designed and synthesized in a concise way through condensation of variously substituted chalcones with thiourea in alkaline alcoholic solutions. In order to investigate their biological significance, these compounds were tested for their in vitro antimicrobial potential against various bacterial and fungal strains. Moreover, the experimental results were supported by molecular docking studies. Results and Discussion: The newly synthesized compounds were characterized by the usual spectroscopic techniques In case of antibacterial activity, the compounds 5 (40.3±0.44 mm), 12 and 13 (almost 35 mm) exhibited highest zone of inhibitions against Methicillin-resistant Staphylococcus auerus (MRSA) bacterial strain as compared to the standard drug Cefixime. These compounds displayed moderate to good activities against all attempted fungal strains. In docking analysis, it has been observed that compounds 8 (-6.4017 Kcal/mol) and 10 (-6.1319 Kcal/mol) revealed significant binding affinity against penicillin binding protein (PDB ID: 1VQQ), while compounds 1 (-143.23 Kcal/mol) and 2 (-146.99 Kcal/mol) showed best activity for shikimate dehydrogenase (PDB ID: 3DON). Conclusion: In conclusion, we have designed, synthesized and characterized an interesting series of biologically active dihydropyrimidine derivatives. Remarkably, most of the synthesized compounds were found more active against all tested bacterial strains in comparison to the standard drug Cefixime as manifested by experimental as well as theoretical results. Keywords: Chalcones, dihydropyrimidine-2-thione, antibacterial activity, antifungal activity, molecular docking, shikimate dehydrogenase.
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