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Bisindolylmethane thiosemicarbazides as potential inhibitors of urease: Synthesis and molecular modeling studies
Bioorganic & Medicinal Chemistry ( IF 3.3 ) Pub Date : 2017-11-21 , DOI: 10.1016/j.bmc.2017.11.028
Muhammad Taha , Hayat Ullah , Laode Muhammad Ramadhan Al Muqarrabun , Muhammad Naseem Khan , Fazal Rahim , Norizan Ahmat , Muhammad Tariq Javid , Muhammad Ali , Khalid Mohammed Khan

Bisindolylmethane thiosemicarbazides 1-18 were synthesized, characterized by 1H NMR and ESI MS and evaluated for urease inhibitory potential. All analogs showed outstanding urease inhibitory potentials with IC50 values ranging between 0.14 ± 0.01 to 18.50 ± 0.90 μM when compared with the standard inhibitor thiourea having IC50 value 21.25 ± 0.90 μM. Among the series, analog 9 (0.14 ± 0.01 μM) with di-chloro substitution on phenyl ring was identified as the most potent inhibitor of urease. The structure activity relationship has been also established on the basis of binding interactions of the active analogs. These binding interactions were identified by molecular docking studies.



中文翻译:

双吲哚基甲烷硫代氨基脲作为脲酶的潜在抑制剂:合成和分子模型研究

合成了双吲哚基甲烷硫代氨基脲1-18,通过1 H NMR和ESI MS表征,并评估了脲酶抑制潜能。与标准抑制剂硫脲的IC 50值为21.25±0.90μM相比,所有类似物均具有出色的脲酶抑制潜能,IC 50值为0.14±0.01至18.50± 0.90μM。间的系列中,模拟9与(0.14±0.01μM)苯基环上的取代氯被鉴定为脲酶的最有效的抑制剂。还基于活性类似物的结合相互作用建立了结构活性关系。这些结合相互作用是通过分子对接研究确定的。

更新日期:2017-11-21
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