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合理设计和抗菌评价与硫胺相关的伊索尼亚齐德水对抗菌根结核病菌的抗菌素

Mukanda Gedeon Kadima¹, Sahil Mishra², Gobind Kumar²

¹Discipline of Pharmaceutical Sciences, Westville Campus, University of KwaZulu-Natal, Durban, 4000, South Africa.

|September 17, 2025

概括

新的异化物-硫胺混合物对结核病 (TB) 有希望. 这些使用in silico对接设计的分子杂交物对Mycobacterium tuberculosis表现出增强的活性,但对抗性菌株的有效性较低.

科学领域:

药用化学医学化学
药物发现药物发现药物发现
计算化学计算化学

背景情况:

结核病 (TB) 仍然是一个重大的全球卫生挑战,需要新的治疗策略.
分子杂交是一种有效的方法来开发新的抗结核病药物.
异化和硫胺是已建立的抗结核病药物类别.

研究的目的:

设计和合成具有潜在抗结核活性的新型异化-硫胺混合物.
评估这些化合物对Mycobacterium tuberculosis的体外疗效.
为了研究合成混合物的作用机制和耐药性概况.

主要方法:

在基中进行了分子对接,以设计通过水桥连接的异化物-硫胺混合物.
合成的化合物被评估为它们对Mycobacterium tuberculosis的最小抑制度 (MIC).
使用THP-1人类单细胞细胞系评估了细胞毒性.
使用 1H NMR 确认了结构完整性.

主要成果:

设计的化合物 (7j-r和8a-i系列) 与InhA活性部位显著相互作用,包括催化三合体残留物和NAD.
与前体相比,这两种系列都表现出增强的抗结核活性,化合物8a的效果是7j的两倍.
化合物对抗异化耐药性,多药耐药性和广泛耐药性结核病菌株无效.
对20μg/mL的THP-1细胞观察到低细胞毒性.

结论:

新的异化-硫胺混合体在体外表现出有前途的活性,对易受 Mycobacterium 结核病菌株具有有前途的活性.
这些混合体代表了一个可行的支架,以进一步优化作为抗结核病剂.
需要进一步进行结构修改,以克服耐药性机制并提高对抗耐药性结核病菌株的疗效.

关键词:

结核病菌菌菌的结核病菌的结核病菌.灵活性灵活性灵活性化的含量是多少化异化是一种异化.分子对接的分子对接.分子混合物分子混合物刚性刚性刚性刚性硫胺酸硫胺的使用方法

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