在体外微生物学评估 gemifloxacin 衍生物:合成,振动光谱,分子对接和 DFT 研究
Sana Shamim1, Rabya Munawar1, Majid Ali2
1Department of Pharmaceutical Chemistry, Dow College of Pharmacy, Faculty of Pharmaceutical Sciences, Dow University of Health Sciences, Ojha Campus Karachi, Pakistan.
Pakistan journal of pharmaceutical sciences
|September 25, 2025
概括
三种新的 gemifloxacin 衍生物被合成来对抗抗生素耐药性. 这些化合物表现出增强的抗菌和抗真菌活性对抗关键病原体,如K.肺炎和C. albicans,为现有治疗提供了一个有希望的替代方案.
科学领域:
- 药用化学 医学化学
- 计算化学的计算化学
- 微生物学 微生物学
背景情况:
- 微生物对抗生素的耐药性构成了全球健康的重大威胁.
- 开发新的抗菌剂对于克服耐药性至关重要.
- 杰米弗洛克萨衍生物有可能提高疗效.
研究的目的:
- 为了合成和表征新的 gemifloxacin 衍生物.
- 评估in-silico的药理动力学和毒理学概况.
- 评估对抗性菌株的体外抗菌和抗真菌活性.
主要方法:
- 通过化和胺合的合成.
- 使用UV-Vis,FT-IR,1HNMR和质谱法进行表征.
- 在分析 (瑞士ADME,生物变压器,T.E.S.T. 软件) 和DFT研究.
- 微生物学评估和分子对接 (MOE软件).
主要成果:
- 三种 gemifloxacin衍生物 (G-D08,G-D09,G-D10) 已成功合成.
- 所有衍生品都遵守了利宾斯基规则,并且在中没有显著的器官毒性.
- 这些化合物对K. pneumonia,C. albicans和C. freundii表现出强烈的活性,超过了gemifloxacin的疗效.
- 在G-D09和G-D10中,显著的能量差距 (HOMO-LUMO) 为1.72 eV.
- 分子对接显示出强大的结合亲和力,G-D10显示出强大的抗真菌活性.
结论:
- 合成的 gemifloxacin 衍生物具有有前途的抗菌特性.
- 这些衍生物代表了开发新抗生素和抗真菌药物的潜在化合物.
- 需要进一步的研究来探索它们的治疗潜力.
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