Abstract

Citrusinol was regarded as an antineoplastic agent, and acetyl-citrusinol was synthesized as a new derivative of citrusinol. The interactions of bovine serum albumin (BSA) and calf thymus DNA (ct-DNA) with citrusinol and acetyl-citrusinol were studied. The structure of acetyl-citrusinol was identified by nuclear magnetic resonance (¹³C NMR, ¹H NMR) and heteronuclear multiple-bond correlation (HMBC). Fluorescence spectrum and molecular docking were used to investigate the interactions of citrusinol and acetyl-citrusinol with BSA. The UV–Vis spectroscopy was used to study the interactions of citrusinol and acetyl-citrusinol with ct-DNA. The citrusinol and acetyl-citrusinol combining with BSA showed the fluorescence quenching and a decrease in the maximum emission wavelength. The molecular docking results showed that there were stable combinations of citrusinol and acetyl-citrusinol with BSA. Thus, the interactions between citrusinol and acetyl-citrusinol with BSA were mainly hydrophobic and hydrogen bonding. According to the UV–Vis spectrum, citrusinol, and acetyl-citrusinol interacted with ct-DNA via electrostatic interaction.

中文翻译：

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柑橘醇乙酰衍生物的合成和表征，及其与 DNA 和 BSA 的相互作用：13C NMR、1H NMR、HMBC、荧光、UV-Vis 光谱和分子对接

摘要

柑橘醇被认为是一种抗肿瘤剂，乙酰柑橘醇被合成为柑橘醇的新衍生物。研究了牛血清白蛋白 (BSA) 和小牛胸腺 DNA (ct-DNA) 与柑橘醇和乙酰柑橘醇的相互作用。乙酰柑橘醇的结构经核磁共振( ¹³ C NMR, ¹H NMR）和异核多键关联（HMBC）。荧光光谱和分子对接用于研究柑橘醇和乙酰柑橘醇与 BSA 的相互作用。紫外-可见光谱用于研究柑橘醇和乙酰柑橘醇与 ct-DNA 的相互作用。柑橘醇和乙酰柑橘醇与 BSA 结合显示出荧光猝灭和最大发射波长的减小。分子对接结果表明，柑橘醇和乙酰柑橘醇与BSA存在稳定的组合。因此，柑橘醇和乙酰柑橘醇与 BSA 之间的相互作用主要是疏水和氢键。根据紫外-可见光谱，柑橘醇和乙酰柑橘醇通过静电相互作用与 ct-DNA 相互作用。