Synthesis and Characterization of Citrusinol Acetyl Derivative, and Its Interactions with DNA and BSA: 13C NMR, 1H NMR, HMBC, Fluorescence, UV–Vis spectrum, and Molecular Docking

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.