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通过使用虚拟查来识别新型作为针对Mtb-DHFR的抗结核剂

Kalicharan Sharma¹, Divyanshi Thakur¹, Milendra Turkar²

¹Department of Pharmaceutical Chemistry, ISF College of Pharmacy, Moga, Punjab, 142001.

Current medicinal chemistry

|January 9, 2026

概括

安什-04是一种新型候选药物,可以选择性地抑制Mycobacterium结核病二叶酸减少酶 (Mtb-DHFR). 这种化合物显示出作为一种新的治疗耐药结核病 (TB) 的承诺.

科学领域:

药用化学医学化学
药物发现药物发现药物发现
结核病研究结核病研究

背景情况:

耐药结核病 (TB) 构成了重大的全球卫生挑战,需要创新的治疗策略.
结核菌二水叶酸减少酶 (Mtb-DHFR) 是一个经过验证的药物标,原因是与人类DHFR (h-DHFR) 的关键结构差异.

研究的目的:

识别和合成针对Mtb-DHFR的新型抑制剂.
评估新合成化合物的抗结核活性,选择性和药物相似性.

主要方法:

虚拟选和分子对接被用来识别最初的命中.
5种Mtb-DHFR抑制剂衍生物 (Ansh-01至Ansh-05) 的合成和光谱确认.
使用MABA测定,DHFR抑制测定,ADMET分析和亚急性毒性评估进行体外评估.

主要成果:

安什-04显示出对mtb-DHFR的强烈抑制 (IC50 = 99μM),对h-DHFR具有显著的选择性 (IC50 = 526μM,SI = 5.90).
所有合成的安什化合物都对H37Rv菌株 (61-180微米) 表现出活性.
对接研究支持与Mtb-DHFR的良好结合相互作用;ADMET和毒性数据表明有利的类似药物的特性.

结论:

安什-04是抗结核药物开发的有希望的分子,表现出强有力的和选择性的Mtb-DHFR抑制.
该化合物的选择性概况表明,与甲索相比,非目标效应的风险较低.
结构-活性关系 (SAR) 趋势为未来的优化提供了基础,以提高疗效和生物可用性.

关键词:

DNA 旋转酶.DNA 旋转酶.DNA 旋转酶.公司内部的数据库.在MABA测试中,测量MABA.Mtb-DHFR 的时间.h-DHFR 的时间表.预先使用的药物.

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