Arginase is involved in a wide range of pathologies including cardiovascular diseases and infectious diseases whilst it is also a promising target to improve cancer immunotherapy. To date, only a limited number of inhibitors of arginase have been reported. Natural polyphenols, among them piceatannol, are moderate inhibitors of arginase. Herein, we report our efforts to investigate catechol binding by quantum chemistry and generate analogues of piceatannol. In this work, we synthesized a novel series of amino-polyphenols which were then evaluated as arginase inhibitors. Their structure–activity relationships were elucidated by deep quantum chemistry modelling. 4-((3,4-Dihydroxybenzyl)amino)benzene-1,2-diol 3t displays a mixed inhibition activity on bovine and human arginase I with IC₅₀ (K_i) values of 76 (82) μM and 89 μM, respectively.

中文翻译：

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作为精氨酸酶抑制剂的白皮杉醇类似物的合成、评价和分子建模

精氨酸酶涉及多种病理学，包括心血管疾病和传染病，同时它也是改善癌症免疫治疗的有希望的靶标。迄今为止，仅报道了有限数量的精氨酸酶抑制剂。天然多酚，其中白皮杉醇，是精氨酸酶的中度抑制剂。在此，我们报告了我们通过量子化学研究儿茶酚结合并生成白皮杉醇类似物的努力。在这项工作中，我们合成了一系列新型氨基多酚，然后将其作为精氨酸酶抑制剂进行评估。它们的结构-活性关系通过深度量子化学模型得到了阐明。4-((3,4-二羟基苯甲基)氨基)苯-1,2-二醇3t对牛和人精氨酸酶 I 显示出混合抑制活性，IC ₅₀ ( K _i ) 值分别为 76 (82) μM 和 89 μM 。