Department of Pharmaceutical Chemistry, "Carol Davila" University of Medicine and Pharmacy, 020956 Bucharest, Romania.
Department of Microbiology, Faculty of Biology & Research Institute of the University of Bucharest (ICUB), University of Bucharest, 060101 Bucharest, Romania.
Molecules. 2020 Mar 25;25(7):1478. doi: 10.3390/molecules25071478.
The increasing threat of antimicrobial resistance to all currently available therapeutic agents has urged the development of novel antimicrobials. In this context, a series of new benzoylthiourea derivatives substituted with one or more fluorine atoms and with the trifluoromethyl group have been tested, synthesized, and characterized by IR, NMR, CHNS and crystal X-ray diffraction. The molecular docking has provided information regarding the binding affinity and the orientation of the new compounds to DNA gyrase B. The docking score predicted the antimicrobial activity of the studied compounds, especially against which was further demonstrated experimentally against planktonic and biofilm embedded bacterial and fungal cells. The compounds bearing one fluorine atom on the phenyl ring have shown the best antibacterial effect, while those with three fluorine atoms exhibited the most intensive antifungal activity. All tested compounds exhibited antibiofilm activity, correlated with the trifluoromethyl substituent, most favorable in para position.
由于目前所有治疗药物的抗菌能力都受到抗微生物耐药性的威胁，因此人们迫切需要开发新的抗菌药物。在这种情况下，人们对一系列带有一个或多个氟原子和三氟甲基的新型苯甲酰基硫脲衍生物进行了测试、合成和表征，采用的方法有红外光谱（IR）、核磁共振（NMR）、碳氢氮硫（CHNS）和晶体 X 射线衍射。分子对接提供了有关新化合物与 DNA 拓扑异构酶 B 结合亲和力和取向的信息。对接评分预测了所研究化合物的抗菌活性，特别是对 的活性，这在针对浮游和生物膜嵌入的细菌和真菌细胞的实验中得到了进一步证明。在苯环上带有一个氟原子的化合物具有最好的抗菌效果，而带有三个氟原子的化合物则表现出最强的抗真菌活性。所有测试的化合物都表现出抗生物膜活性，与三氟甲基取代基相关，对位取代基最有利。
