吲哚查耳酮类化合物：设计、合成、抗结核分枝杆菌的体外和计算评价。
Indole chalcones: Design, synthesis, in vitro and in silico evaluation against Mycobacterium tuberculosis.
机构信息
Department of Chemistry, Pondicherry University, Kalapet, Puducherry, 605014, India.
Department of Microbiology, Pondicherry University, Kalapet, Puducherry, 605014, India.
出版信息
Eur J Med Chem. 2020 Jul 15;198:112358. doi: 10.1016/j.ejmech.2020.112358. Epub 2020 Apr 22.
Indole chalcones were designed and synthesized as a promising set of compounds against HRv strain of Mycobacterium tuberculosis. Within this library of compounds, (E)-1-(furan-3-yl)-3-(1H-indol-3-yl)prop-2-en-1-one (18), (E)-3-(1H-indol-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one (20) and (E)-2-((1H-indol-2-yl)methylene)cyclopentan-1-one (24) displayed high anti-tubercular activity at 50 μg/ml with MIC values of 210, 197 and 236 μM respectively. The in-silico studies revealed that compound 18 exhibit binding modes similar to FAS-II inhibitors like INH or Thiolactomycin against KasA protein. Cytotoxicity assay results suggest that the compounds 18, 20 and 24 are non-cytotoxic to human megakaryocytes and murine B cells.
吲哚查耳酮被设计和合成作为一组有前途的化合物，用于对抗结核分枝杆菌 HRv 株。在这个化合物库中，（E）-1-（呋喃-3-基）-3-（1H-吲哚-3-基）-2-丙烯-1-酮（18）、（E）-3-（1H-吲哚-3-基）-1-（噻吩-2-基）-2-丙烯-1-酮（20）和（E）-2-（（1H-吲哚-2-基）亚甲基）环戊烷-1-酮（24）在 50μg/ml 时表现出高抗结核活性，MIC 值分别为 210、197 和 236μM。计算机模拟研究表明，化合物 18 对 KasA 蛋白的结合模式类似于 FAS-II 抑制剂，如 INH 或硫代乳酸菌素。细胞毒性试验结果表明，化合物 18、20 和 24 对人巨核细胞和鼠 B 细胞无细胞毒性。
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