释放过渡金属复合物的生物潜力与铁甲联体:从计算研究的见解
Daksh Khurana1, Binesh Kumar2, Jai Devi2
1Department of Computer Science & Engineering, Symbiosis Institute of Technology, Pune, 412115, Maharashtra, India.
Heliyon
|July 12, 2024
概括
新的硫化甲金属复合物显示出对乳腺癌,结核病和微生物感染有强烈的活性. 铜 (II) 和 (II) 复合物表现出显著的疗效,提供了有前途的治疗潜力.
科学领域:
- 无机化学 无机化学 有机化学
- 药用化学 医学化学
- 计算化学的计算化学
背景情况:
- 西米卡巴连接物及其金属复合物已经证明在治疗各种疾病方面具有潜力.
- 之前的研究表明,它对疟疾,氧化应激和炎症有效.
研究的目的:
- 调查新型二氧化碳联体及其Co (II),Ni (II),Cu (II) 和Zn (II) 复合物的潜力,作为对抗乳腺癌,结核病,细菌和真菌感染的抗剂.
- 使用ADMET和DFT调查分析高度生物活性化合物的药物相似性,反应性和稳定性.
主要方法:
- 聚合和表征二氧化碳联体及其金属复合物.
- 在体外测试使用MTT,微板标记蓝色和连续稀释试验.
- 对选定的化合物进行了ADMET,DFT和分子对接研究.
主要成果:
- 连接物2及其复合物显示出比连接物1及其复合物更高的疗效.
- 复合体9表现出强大的抗癌活性 (IC50 = 0.029 ± 0.001 μM) 对抗MCF-7细胞.
- (II) 复合物10对H37Rv菌株表现出显著的抗结核活性 (MIC = 0.0034 ± 0.0017μmol/mL).
- 这两种复合物都显示出显著的抗菌和抗真菌活性.
- 分子对接揭示了对9和10复合体与标蛋白具有强烈的结合亲和力.
结论:
- 合成的二氧化碳复合物,特别是Cu (II) (9) 和Zn (II) (10),对抗乳腺癌,结核病和微生物感染具有显著的治疗潜力.
- 计算研究支持这些化合物的观察到的生物活性和药物相似性.
- 这项研究强调了基于硫甲的过渡金属复合物的药学重要性,作为开发新抗感染药物的有前途途途.
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