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合成,分子建模和抗菌评估新的基于硫胺染料的醇化合物

Hatem E Gaffer¹, S A Mahmoud², M S El-Sedik²

¹Dyeing, Printing, and Auxiliaries Department, National Research Centre, Textile Institute, Giza, Cairo, Egypt. hatemgaafar197@gmail.com.

Scientific reports

|May 14, 2024

概括

新的硫胺混合物被合成来对抗抗药性. 混合4a对S. typhimurium和大肠杆菌表现出强大的抗菌活性,提供了潜在的新疗法.

科学领域:

药用化学医学化学
计算化学计算化学
抗菌研究抗菌研究

背景情况:

硫胺耐药性是一个日益严重的全球健康问题,需要开发新型抗菌剂.
现有的硫胺因耐药性而面临挑战,推动对新化学实体的研究.

研究的目的:

为了合成和表征新的硫胺-醇混合物,以克服硫胺耐药性.
确定具有增强抗菌性能的新疗法候选者.
研究合成化合物的结构-活性关系和计算性质.

主要方法:

5oxo-2-phenyl-4-(arylsulfamoyl) sulphenyl) hydrazono)-4,5-dihydro-1H-pyrrole-3-carboxylate混合物 (4a-f) 的合成. 这种混合物通常是含有甲基的.
使用光谱技术进行结构阐明.
密度函数理论 (DFT) 计算 (B3LYP/6-311++G**) 用于确定边界分子轨道能量.
在体外对S. typhimurium和E. coli进行抗菌活性测试 (IZD和MIC测试).
对细菌蛋白的分子对接研究 (PDB: 3TZF和6CLV).

主要成果:

混合4a对S. typhimurium (IZD=15毫米,MIC=19.24微克/毫升) 和大肠杆菌 (IZD=19毫米,MIC=11.31微克/毫升) 进行了强大的抑制.
混合4d显示出对S. typhimurium的显著抑制和对大肠杆菌的增强活性.
DFT分析显示,在合成的化合物中,可比的HOMO-LUMO配置和能量.
分子对接表明,类似物4e与目标蛋白质结合得分最高.

结论:

合成的硫胺-烯混合物显示出有前途的抗菌活性,具有克服现有的抗药性机制的潜力.
混合4a是进一步开发新型抗菌剂的主要候选者.
计算研究支持实验发现,并提供了对这些化合物的分子相互作用的见解.

关键词:

6CLVV 6CLVV 6CLVV 6CLV 6CLV 6CLV 6CLV 6CLV 6CLV 6CLV 6CLV 6CLV 6CLV 6 抗微生物药物抗微生物药物 DFT计算的计算方法停靠对接停靠对接硫胺是什么?硫胺是什么?综合合成综合合成

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