We have designed, synthesized and evaluated a series of hydroxylated 2-phenylbenzofuran derivatives as potential cholinesterase inhibitors. Starting from a series of 2-phenylbenzofurans previously published, in this paper we present a complete synthesis and the influence on the activity of one or two hydroxyl groups located in meta or in meta and para positions respectively of the 2-phenyl ring and highlight the importance of position of hydroxyl groups. Moreover, simultaneous introduction of halogen at position 7 of the benzofuran scaffold resulted in an improved inhibitory activity against the enzyme. To further provide molecular insight and to identify the most probable ligand-binding site of the protein, docking studies were performed for the top-ranked compounds. Docking results revealed conserved ligand-binding residues and supported the role of catalytic site residues in enzyme inhibition.

中文翻译：

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羟基化的2-苯基苯并呋喃衍生物的合成，分子对接和胆碱酯酶抑制活性。

我们已经设计，合成和评估了一系列羟基化的2-苯基苯并呋喃衍生物作为潜在的胆碱酯酶抑制剂。从以前发表的一系列2-苯基苯并呋喃开始，本文提出了一个完整的合成方法，以及它们对分别位于2-苯基环间或间和对位的一个或两个羟基的活性的影响，并着重说明了羟基位置的重要性。此外，在苯并呋喃支架的7位同时引入卤素导致对酶的抑制活性提高。为了进一步提供分子洞察力并确定蛋白质最可能的配体结合位点，对排名靠前的化合物进行了对接研究。