苯硝唑
克鲁兹锥虫
恰加斯病
化学
生物信息学
硝呋替莫
杀锥虫剂
硒化物
三唑
组合化学
药理学
立体化学
生物化学
布氏锥虫
生物
病毒学
有机化学
基因
硒
万维网
寄生虫寄主
计算机科学
作者
Ingrid C. Chipoline,Beatrice F.A.B. Brasil,José S. S. Neto,Marília Valli,Renata Krogh,Arthur Ribeiro Cenci,Kerolain Faoro Teixeira,Eduardo Zapp,Daniela Brondani,Leonardo L. G. Ferreira,Adriano D. Andricopulo,Aldo Sena de Oliveira,Vanessa Nascimento
标识
DOI:10.1016/j.ejmech.2022.114687
摘要
Chagas Disease is caused by the protozoan Trypanosoma cruzi and is considered a tropical neglected disease by the World Health Organization (WHO). The main drugs used in the therapy of the disease are obsolete and, as a result, it still kills millions of people every year. Therefore, the development of new drugs is urgent, as is the research reported in this article, in which new triazole selenides were synthesized through a simple methodology and to evaluate their potential against T. cruzi, through a combination of in vitro and in silico assays. With the combination of two molecular scaffolds already known for this activity, sixteen new hybrid compounds were obtained, showing yields ranging from 40 to 90%, and their biological potentials were tested. Two of the evaluated hybrids showed potent trypanocidal activity (11m and 11n), comparable to the positive control benznidazole. Density functional theory (DFT) studies were correlated with cyclic voltammetry assays to investigate the LUMO energy, which demonstrated a correlation with the observed trypanocidal activity. These results are promising, considering 11m and 11n as hit compounds in the development of new antichagasic drugs.
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