文献类型：期刊文献

英文题名：Ultra-broadband terahertz fingerprint spectrum of melatonin with vibrational mode analysis

作者：Shen, Jianxiong[1,2,3];Zhu, Zhongjie[2,3];Zhang, Zongchang[1,2,3];Guo, Cong[2,3];Zhang, Jianbing[2,3];Ren, Guanhua[2,3];Chen, Ligang[2,3];Li, Shaoping[1];Zhao, Hongwei[2,3]

机构：[1]East China Univ Sci & Technol, Sch Chem Engn, Shanghai 200237, Peoples R China;[2]Chinese Acad Sci, Shanghai Adv Res Inst, Zhangjiang Lab, Shanghai 201210, Peoples R China;[3]Chinese Acad Sci, Shanghai Inst Appl Phys, Key Lab Interfacial Phys & Technol, Shanghai 201800, Peoples R China

年份：2021

卷号：247

外文期刊名：SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

收录：;EI(收录号：20204609491108);WOS:【SCI-EXPANDED(收录号:WOS:000601063000017)】；

基金：This work was supported by the Main Direction Program of Knowledge Innovation and Open Project Program of Key Laboratory of Interfacial Physics and Technology, Chinese Academy of Sciences, the National Natural Science Foundation of China (Grant No. 62075225), and the National Defense Science and Technology Innovation Special Zone. We also thank the beamline BL06B of the Shanghai Synchrotron Radiation Facilities (SSRF) for providing technical support for the infrared measurements.

语种：英文

外文关键词：Melatonin; Terahertz time-domain spectroscopy; DFT calculation; Low-frequency vibration; Resonant coupling; Hydrogen bonds

摘要：Melatonin (MLT), as a neurotransmitter and an endogenous neurohormone, plays an important role in physiological functions through interactions with specific receptors. The conformations of MLT are closely related to its biological activities and functions. However, the internal relationship between the structure and interaction of MLT and its allosteric transition remains unclear. In this work, we obtain the broadband fingerprint terahertz (THz) spectrum of MLT in the range of 0.5-18 THz using the air plasma terahertz time-domain spectroscopy (THz-TDS) system. DFT calculations are employed to analyze the vibration characteristics of MLT. The result shows that the low-frequency vibrations mainly come from the strong coupling between interand intramolecular vibrations, and the contribution of intramolecular vibrations gradually dominates with increasing frequency. Meanwhile, the local vibrations of the different functional groups distribute widely in the THz low-frequency band, relating to the diversity of conformational changes in the molecule. The intermolecular hydrogen bonds (HBs) have distinct resonant responses and play critical roles in the THz low-frequency vibrations. The study reveals the complex characteristics of the resonant coupling of MLT with THz electromagnetic waves. The results will help to understand the conformational preferences of MLT in neural signal transmission processes. (C) 2020 Elsevier B.V. All rights reserved.