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Synthesis of 1,4-Biphenyl-triazole Derivatives as Possible 17?-HSD1 Inhibitors: An in Silico Study.

ABSTRACT: Triazoles occupy an important position in medicinal chemistry because of their various biological activities. The structural features of 1,2,3-triazoles enable them to act as a bioisostere of different functional groups such as amide, ester, carboxylic acid, and heterocycle, being capable of forming hydrogen bonds and ?-? interactions or coordinate metal ions with biological targets. In this work, the synthesis of 1,2,3-triazole derivatives via copper(I)-catalyzed azide-alkyne cycloaddition (CuAAC) is reported. Overexpression of 17?-hydroxysteroid dehydrogenase type 1 (17?-HSD1) is often found in breast cancer cells. Molecular similarity and docking analysis were used to evaluate the potential inhibitory activity of 1,2,3-triazoles synthesized over 17?-HSD1 for the treatment of mammary tumors. Our in silico analysis shows that compounds 4c, 4d, 4f, 4g, and 4j are good molecular scaffold candidates as 17?-HSD1 inhibitors.

SUBMITTER: Hernandez-Lopez H 

PROVIDER: S-EPMC7301541 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature

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Triazoles occupy an important position in medicinal chemistry because of their various biological activities. The structural features of 1,2,3-triazoles enable them to act as a bioisostere of different functional groups such as amide, ester, carboxylic acid, and heterocycle, being capable of forming hydrogen bonds and π-π interactions or coordinate metal ions with biological targets. In this work, the synthesis of 1,2,3-triazole derivatives via copper(I)-catalyzed azide-alkyne cycloaddition (CuA  ...[more]

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