The Interaction between Rolitetracycline and Human Serum Albumin Using Multi-Spectral Methods and Molecular Modeling
FANG Qing1, DONG Cheng-yu1, WANG Yu1, LIU Ying1,2*
1. College of Life and Environmental Sciences, Minzu University of China, Beijing 100081, China
2. Beijing Engineering Research Center of Food Environment and Public Health, Minzu University of China, Beijing 100081, China
Abstract:The interaction between rolitetracycline (RTC) and human serum albumin (HSA) has been investigated by using multi-spectral methods and molecular modeling under physiological conditions. Fluorescence spectra results revealed the presence of static quenching mechanism in the binding of RTC to HSA. The binding constants were of K298 K=3.13×105 L·mol-1 and K310 K=0.70×105 L·mol-1, respectively. The numbers of binding site were 1.09 and 0.95 at two different temperatures. The thermodynamic parameters indicated that hydrogen bond and van der Waals force were the major driving forces for interaction between RTC and HSA. The binding distance of RTC to HSA was calculated to 2.59 nm based on fluorescence resonance energy transfer. UV-Vis absorption spectra and 3-D fluorescence demonstrated that the conformation and micro-environment of HSA were changed with the addition of RTC. FT-IR spectra was used to quantitatively calculate the alternations of secondary structure of HSA with the α-helices content reduction from 51.5% to 43.1%, increasing the content of β-sheet (30.3%~31.4%) and β-turn (15.6%~16.1%). According to molecular modeling studies and site marker competitive experiments, it indicated that RTC bound in the Sudlow’s drug binding site Ⅰ of HSA and the subdomain ⅡA where Lys195, Arg218 and Arg222 residues were located. The work is helpful to understand the interaction mechanism between RTC and HSA at molecular level.
Key words:Rolitetracycline; Human serum albumin; Multi-spectral methods; Molecular docking
基金资助: The National Natural Science Foundation of China (21177163), 111 Project B08044, Special Guidance Fund of Building World First-class Universities (Disciplines) and Characteristic Development of Minzu University of China (2016), Coordinate Development of First-Class and First-Class University Discipline Construction Funds(2017, 10301-0150200604), The Academic Team Construction Project of Minzu University of China (2015MDTD25C&13C), First-class Universities and First-class Discipline Construction Transitional Funds Under Special Funding(2016, Master)
通讯作者:
刘 颖
E-mail: liuying4300@163.com
作者简介: FANG Qing, (1992—), Master of College of Life and Environmental Sciences, Minzu University of China
e-mail:
fq19920119@126.com
引用本文:
方 庆,董澄宇,王 宇,刘 颖. 光谱法和分子对接方法研究罗利环素与人血清白蛋白的相互作用[J]. 光谱学与光谱分析, 2018, 38(03): 990-996.
FANG Qing, DONG Cheng-yu, WANG Yu, LIU Ying. The Interaction between Rolitetracycline and Human Serum Albumin Using Multi-Spectral Methods and Molecular Modeling. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(03): 990-996.
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