Functionally substituted 2-aminothiazoles as antimicrobial agents: in vitro and in silico evaluation.

IF 2.3 3区环境科学与生态学 Q3 CHEMISTRY, MULTIDISCIPLINARY SAR and QSAR in Environmental Research Pub Date : 2023-05-01 DOI:10.1080/1062936X.2023.2214869

A Petrou, V Kartsev, A Geronikaki, J Glamočlija, A Ciric, M Sokovic

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引用次数: 1

Abstract

Nine new functionally substituted derivatives of 2-aminothiazole were evaluated for antimicrobial activity using microdilution method against the panel of eight bacterial and eight fungal strains. Evaluation of antibacterial activity revealed that compounds are potent antibacterial agents, more active than ampicillin and streptomycin except of some compounds against B. cereus and En. cloacae. The best compound appeared to be compound 8. The most sensitive bacteria appeared to be En. cloacae, while L. monocytogenes was the most resistant. Compounds also exhibited good antifungal activity much better than two reference drugs, ketoconazole and bifonazole. Compound 1 exhibited the best antifungal activity. The most sensitive fungus was T. viride, while A. fumigatus was the most resistant. Bacteria as well as fungi in general showed different sensitivity towards compounds tested. Molecular docking studies revealed that MurB inhibition is probably involved in the mechanism of antibacterial activity, while CYP51 of C. albicans is responsible for the mechanism of antifungal activity. Finally, it should be mentioned that all compounds displayed very good druglikeness scores.

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功能取代的2-氨基噻唑作为抗菌药物:体外和硅评价。

采用微量稀释法对9个新的2-氨基噻唑功能取代衍生物对8株细菌和8株真菌进行抑菌活性评价。抑菌活性评价表明，该化合物是有效的抗菌药物，除部分化合物对蜡样芽孢杆菌和En的抑菌活性外，其抑菌活性高于氨苄西林和链霉素。泄殖腔。最好的化合物是化合物8。最敏感的细菌是En。而单核增生乳杆菌的耐药性最强。化合物的抗真菌活性明显优于酮康唑和联苯唑两种对照药物。化合物1的抗真菌活性最好。对真菌最敏感的是绿芽孢杆菌，而烟曲霉的抗性最强。细菌和真菌对所测化合物的敏感性一般不同。分子对接研究表明，MurB抑制可能参与其抑菌作用机制，而白色念珠菌的CYP51则参与其抑菌作用机制。最后，应该提到的是，所有化合物都显示出非常好的药物相似性得分。

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来源期刊

SAR and QSAR in Environmental Research 环境科学-毒理学

CiteScore

5.20

自引率

20.00%

发文量

审稿时长

>24 weeks

期刊介绍： SAR and QSAR in Environmental Research is an international journal welcoming papers on the fundamental and practical aspects of the structure-activity and structure-property relationships in the fields of environmental science, agrochemistry, toxicology, pharmacology and applied chemistry. A unique aspect of the journal is the focus on emerging techniques for the building of SAR and QSAR models in these widely varying fields. The scope of the journal includes, but is not limited to, the topics of topological and physicochemical descriptors, mathematical, statistical and graphical methods for data analysis, computer methods and programs, original applications and comparative studies. In addition to primary scientific papers, the journal contains reviews of books and software and news of conferences. Special issues on topics of current and widespread interest to the SAR and QSAR community will be published from time to time.