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皮拉螺旋-氧二醇绑定1,2,3-二醇杂交物:设计,合成,抗菌疗效和分子建模研究

Akanksha Bhukal¹, Vijay Kumar¹, Anirudh Pratap Singh Raman²

¹Department of Chemistry, Guru Jambheshwar University of Science & Technology, Hisar, Haryana, 125001, India.

Molecular diversity

|July 26, 2024

概括

合成了新的螺旋环杂交物,结合了pyrazoline,oxindole和triazole部分. 混合6a显示出对大肠杆菌和黑色菌有强大的抗菌活性,得到了分子对接和模拟研究的支持.

科学领域:

药用化学医学化学
有机合成有机合成
计算化学的计算化学

背景情况:

螺旋环化合物在药物化学中至关重要.
结合多种药的新型混合分子可以导致增强的生物活性.

研究的目的:

为了合成和表征新的pyrazoline-spiro-oxindole绑定1,2,3-triazole杂交物.
为了评估合成化合物的抗微生物疗效.
通过分子对接和模拟来研究最强大的混合体的结合相互作用和稳定性.

主要方法:

(I) 催化点击反应用于混合合成.
抗微生物敏感性测试 (MIC确定).
分子对接和分子动力学 (MD) 模拟.

主要成果:

一系列与1,2,3-triazole杂交的pyrazoline spiro-oxindole被成功合成.
所有合成的混合物都表现出有前途的抗菌活性.
混合6a显示对大肠杆菌 (MIC = 0.0061μmol/mL) 和黑色菌 (MIC = 0.0122μmol/mL) 的最大功效.
分子对接揭示了混合6a与细菌 (1KZN) 和真菌 (3D3Z) 标的强有力的结合相互作用.
MD模拟证实了6a目标复合体的稳定性.

结论:

合成的pyrazoline-spiro-oxindole结合的1,2,3-triazole混合物代表了一类有前途的抗菌剂.
混合6a被确定为一种用于进一步开发抗细菌和真菌感染的化合物.
计算研究为活性化合物的作用机制和稳定性提供了宝贵的见解.

关键词:

一,二,三-三醇混合混合物抗微生物药物抗微生物药物对接研究对接研究异氨酸是一种异氨酸.分子动力学分子动力学皮拉索林 (Pyrazoline) 是一种酸盐.

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