INTRODUCTION Carboxyalkyl flavonoids derivatives are considered as effective inhibitors in reducing post-prandial hyperglycaemia. METHODS Combined with Density Functional Theory (DFT) and the theory of Atoms in Molecules (AIM), molecular docking and charge density analysis are carried out to understand the molecular flexibility, charge density distribution and the electrostatic properties of these carboxyalkyl derivatives. RESULTS Results show that the electron density of the chemical bond C14-O17 on B ring of molecule II increases while O17-H18 decreases at the active site, suggesting the existence of weak noncovalent interactions, most prominent of which are H-bonding and electrostatic interaction. When hydroxyl groups are introduced, the highest positive electrostatic potentials are distributed near the B ring hydroxyl hydrogen atom and the carboxyl hydrogen atom on the A ring. It was reported that quercetin has a considerably inhibitory activity to S. cerevisiae α-glucosidase, from the binding affinities, it is suggested that the position and number of hydroxyl groups on the B and C rings are also pivotal to the hypoglycemic activity when the long carboxyalkyl group is introduced into the A ring. CONCLUSION It is concluded that the presence of three well-defined zones in the structure, both hydrophobicity alkyl, hydrophilicity carboxyl and hydroxyl groups are necessary.

中文翻译：

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羟基对羧基化类黄酮衍生物与酿酒酵母α-葡萄糖苷酶相互作用的影响。

引言羧基烷基类黄酮衍生物被认为是减少餐后高血糖的有效抑制剂。方法结合密度泛函理论（DFT）和分子中的原子理论（AIM），进行分子对接和电荷密度分析，以了解这些羧基烷基衍生物的分子柔性，电荷密度分布和静电性质。结果结果表明，在分子II的B环上，化学键C14-O17的电子密度在活性位上增加，而O17-H18的电子密度降低，这表明存在弱的非共价相互作用，其中最突出的是H键和静电相互作用。当引入羟基时，最高的正静电势分布在B环上的羟基氢原子和A环上的羧基氢原子附近。据报道，槲皮素对啤酒酵母α-葡萄糖苷酶具有很强的抑制活性，从结合亲和力来看，当长时间羧基烷基被引入A环。结论得出结论，结构中必须存在三个明确定义的区域，即疏水性烷基，亲水性羧基和羟基。提示当长羧基烷基被引入A环时，B环和C环上羟基的位置和数目对于降血糖活性也至关重要。结论得出结论，结构中必须存在三个明确定义的区域，即疏水性烷基，亲水性羧基和羟基。提示当长羧基烷基被引入A环时，B环和C环上羟基的位置和数目对于降血糖活性也至关重要。结论得出结论，结构中必须存在三个明确定义的区域，即疏水性烷基，亲水性羧基和羟基。