Department of Chemistry, University of Delhi, Delhi 110007, India.
Bioorg Med Chem Lett. 2013 Mar 1;23(5):1365-9. doi: 10.1016/j.bmcl.2012.12.083. Epub 2013 Jan 4.
A series of C-(3-aminomethyl-cyclohexyl)-methylamine derivatives were synthesized and evaluated for their antitubercular activity. Some of the compounds exhibited potent activity against Mycobacterium tuberculosis H37Rv. One of the compound having t-butyl at para position of the benzene ring showed excellent activity even better than the standard drug ethambutol with MIC value 1.1 ± 0.2 μM. The time-kill kinetics study of two most active compounds showed rapid killing of the M. tuberculosis within 4 days. Additionally atom-based quantitative structure-activity relationship (QSAR) model was developed that gave a statistically satisfying result (R(2))=0.92, Q(2)=0.75, Pearson-R=0.96 and effectively predicts the anti-tuberculosis activity of training and test set compounds.
一系列 C-(3-氨甲基-环己基)-甲胺衍生物被合成并评估了它们的抗结核活性。一些化合物对结核分枝杆菌 H37Rv 表现出很强的活性。其中一个化合物在苯环的对位有叔丁基，其活性甚至优于标准药物乙胺丁醇，MIC 值为 1.1 ± 0.2 μM。两种最活跃的化合物的时间杀伤动力学研究表明，它们能在 4 天内迅速杀死结核分枝杆菌。此外，还建立了基于原子的定量构效关系（QSAR）模型，该模型给出了一个统计学上令人满意的结果（R(2))=0.92，Q(2)=0.75，Pearson-R=0.96，并且能够有效地预测训练集和测试集化合物的抗结核活性。
