文献类型：期刊文献

英文题名：Interaction of α -Cembrenediol with Human Serum Albumin Based on Spectroscopic and Computational Analyses

作者：Su, Xian-Kun Sun, Zhen-Chun Zhao, Chang-You Yang, Hui Zhao, Tian-Ming Ma, Chao Zhu, Guo-Fei

第一作者：Su, Xian-Kun

机构：[1] Guizhou Academy of Tobacco Science, Guiyang, 550081, China; [2] Guizhou Institute of Technology, School of Food and Drug Manufacturing Engineering, Guiyang, 550003, China

第一机构：Guizhou Academy of Tobacco Science, Guiyang, 550081, China

通信机构：Guizhou Institute of Technology, School of Food and Drug Manufacturing Engineering, Guiyang, 550003, China|贵州理工学院;

年份：2024

卷号：2024

外文期刊名：Journal of Spectroscopy

收录：EI(收录号：20242716645693);Scopus(收录号：2-s2.0-85197452070)

语种：英文

外文关键词：Circular dichroism spectroscopy - Dichroism - Fluorescence - Fluorescence spectroscopy - Hydrogen bonds - Molecular modeling - Quenching - Van der Waals forces

摘要：α-Cembrenediol exhibits a wide range of biological activities, including antibacterial, antitumor, and neuroprotective effects. However, knowledge of the absorption, transport, and release of α-cembrenediol in drug metabolism within the body is currently limited. Therefore, we aimed to gain a comprehensive understanding of the in vivo transport, distribution, and elimination mechanisms of α-cembrenediol and investigate the interaction between α-cembrenediol and HSA. To this end, we utilized various methods including UV absorption spectroscopy, steady-state fluorescence analysis, circular dichroism measurements, molecular docking studies, and molecular dynamics simulations. The results of the UV and fluorescence spectra clearly demonstrated that HSA interacts with α-cembrenediol. Specifically, the fluorescence spectra results showed that at a temperature of 310 K, the fluorescence quenching constant (=) and binding constant (Kb) between HSA and α-cembrenediol were determined to be 1.28 × 103 Lmol-1 and 218.27 Lmol-1, respectively. As the temperature was decreased from 310 K to 293 K, both = and Kb values increased, indicating the presence of a static quenching mechanism throughout the interaction process. Moreover, the results indicated the presence of a singular, specific binding site for α-cembrenediol on HSA, as evidenced by an approximate count of one binding site at all three temperatures. Additionally, this binding process occurred spontaneously (ΔG ? 2024 Xian-Kun Su et al.