Department of Studies in Chemistry, Karnatak University Dharwad, Karnataka, India.
Novel Drug Design and Discovery Laboratory, Department of Pharmaceutical Chemistry, S.E.T.'s College of Pharmacy, Dharwad, Karnataka, India.
Arch Pharm (Weinheim). 2019 Oct;352(10):e1900013. doi: 10.1002/ardp.201900013. Epub 2019 Aug 9.
Coumarin-3-yl-methyl-1,2,3-triazolyl-1,2,4-triazol-3(4H)-ones (8k-z) were synthesized via copper(I)-catalyzed azide-alkyne cycloaddition click chemistry. The synthesized hybrid molecules were characterized by spectral studies. Compounds 8k-z were screened for their in vitro anti-TB activity by using the Microplate Alamar Blue assay and for cytotoxicity using the MTT assay. Some of the compounds were found to be most potent against the tested Mycobacterium tuberculosis H37Rv strain with a MIC of 1.60 µg/ml. Further, docking the compounds into the InhA binding pocket showed strong binding interactions and effective overall docking scores were recorded. The drug-likeness and toxicity studies were computed using Molinspiration and Protox, respectively.
香豆素-3-基-1,2,3-三唑基-1,2,4-三唑-3(4H)-酮（8k-z）是通过铜（I）催化的叠氮-炔环加成点击化学合成的。通过光谱研究对合成的杂化分子进行了表征。通过微量 Alamar Blue 测定法筛选化合物 8k-z 的体外抗结核活性，并通过 MTT 测定法筛选细胞毒性。一些化合物对测试的结核分枝杆菌 H37Rv 菌株表现出最强的活性，MIC 为 1.60µg/ml。此外，将化合物对接入 InhA 结合口袋中显示出强的结合相互作用，并记录了有效的整体对接评分。使用 Molinspiration 和 Protox 分别计算了药物样性和毒性研究。
