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Triazole–diindolylmethane conjugates as new antitubercular agents: synthesis, bioevaluation, and molecular docking†
RSC Medicinal Chemistry ( IF 4.1 ) Pub Date : 2018-04-11 00:00:00 , DOI: 10.1039/c8md00055g Ashruba B Danne 1 , Amit S Choudhari 2 , Shakti Chakraborty 2 , Dhiman Sarkar 2 , Vijay M Khedkar 3 , Bapurao B Shingate 1
RSC Medicinal Chemistry ( IF 4.1 ) Pub Date : 2018-04-11 00:00:00 , DOI: 10.1039/c8md00055g Ashruba B Danne 1 , Amit S Choudhari 2 , Shakti Chakraborty 2 , Dhiman Sarkar 2 , Vijay M Khedkar 3 , Bapurao B Shingate 1
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We describe the synthesis of novel triazole-incorporated diindolylmethanes (DIMs) using a molecular hybridization approach. The in vitro antitubercular activity of the DIMs against Mycobacterium tuberculosis H37Ra (ATCC 25177) was tested in the active and dormant state. Among all the synthesized conjugates, the compounds 6b, 6f, 6l, 6n, 6q, 6r, and 6s displayed good antitubercular activity against both the active and dormant Mtb H37Ra strain. The compound 6l exhibited good antitubercular activity against dormant Mtb H37Ra with an IC50 value of 1 μg mL−1 and IC90 (MIC) value of 3 μg mL−1. The compounds 6b, 6l, and 6r displayed good antitubercular activity against active Mtb H37Ra with IC50 values of 2.19, 1.52, and 0.22 μg mL−1, respectively. The compounds 6b, 6h, 6l, and 6s displayed more than 70% inhibition against the Gram-positive Bacillus subtilus strain at 3 μg mL−1. The molecular docking study showed the binding modes of the titled compounds in the active site of the DprE1 enzyme and assisted with elucidating a structural basis for the inhibition of Mycobacteria.
中文翻译：
三唑-二吲哚甲烷偶联物作为新型抗结核药物：合成、生物评价和分子对接†
我们描述了使用分子杂交方法合成新型三唑并入的二吲哚甲烷 (DIM)。在活跃和休眠状态下测试了 DIMs 对结核分枝杆菌H37Ra (ATCC 25177)的体外抗结核活性。在所有合成的偶联物中，化合物6b、6f、6l、6n、6q、6r和6s对活性和休眠的Mtb H37Ra菌株均表现出良好的抗结核活性。化合物6l对休眠Mtb表现出良好的抗结核活性H37Ra的IC 50值为1 μg mL -1和IC 90 (MIC)值为3 μg mL -1。化合物6b、6l和6r对活性Mtb H37Ra表现出良好的抗结核活性，IC 50值分别为2.19、1.52和0.22 μg mL -1。化合物6b、6h、6l和6s在 3 μg mL -1时对革兰氏阳性枯草芽孢杆菌菌株表现出超过 70% 的抑制作用. 分子对接研究显示了标题化合物在 DprE1 酶活性位点的结合模式，并有助于阐明抑制分枝杆菌的结构基础。
更新日期：2018-04-11
中文翻译：
三唑-二吲哚甲烷偶联物作为新型抗结核药物：合成、生物评价和分子对接†
我们描述了使用分子杂交方法合成新型三唑并入的二吲哚甲烷 (DIM)。在活跃和休眠状态下测试了 DIMs 对结核分枝杆菌H37Ra (ATCC 25177)的体外抗结核活性。在所有合成的偶联物中，化合物6b、6f、6l、6n、6q、6r和6s对活性和休眠的Mtb H37Ra菌株均表现出良好的抗结核活性。化合物6l对休眠Mtb表现出良好的抗结核活性H37Ra的IC 50值为1 μg mL -1和IC 90 (MIC)值为3 μg mL -1。化合物6b、6l和6r对活性Mtb H37Ra表现出良好的抗结核活性，IC 50值分别为2.19、1.52和0.22 μg mL -1。化合物6b、6h、6l和6s在 3 μg mL -1时对革兰氏阳性枯草芽孢杆菌菌株表现出超过 70% 的抑制作用. 分子对接研究显示了标题化合物在 DprE1 酶活性位点的结合模式，并有助于阐明抑制分枝杆菌的结构基础。
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