摘要
本实验利用荧光光谱法、紫外光谱法及圆二色光谱法,结合分子对接和动力学模拟研究亥茅酚苷(SOG)与人血清白蛋白(HSA)相互作用。结果表明SOG静态猝灭人血清白蛋白固有荧光且伴随非辐射能量转移,同时通过疏水作用、氢键和静电力与HSA结合形成复合物,与HSA的主要结合位为IIA亚域。随着SOG与HSA反应地进行,HSA的二级结构α-螺旋含量减少,肽键伸展,疏水基团裸露,构象发生变化。分子对接及分子动力学模拟证明,SOG与HSA形成的复合物体系紧密稳定。
Herbal components can compete to displace certain clinical drugs bound to human serum albumin(HSA),leading to interactions between herbs and clinical drugs.Sec-O-glucosylhamaudol(SOG)is a chromogenic ketone constituent with various biological activities such as anti-inflammatory and analgesic.In this experiment,fluorescence spectroscopy,ultraviolet spectroscopy and circular dichroism spectroscopy,combined with molecular docking and kinetic simulation were used to study the interaction between SOG and HSA.The results showed that SOG statically bursts the intrinsic fluorescence of human serum albumin and is accompanied by non-radiative energy transfer,and at the same time binds to HSA through hydrophobic interactions,hydrogen bonding,and electrostatic forces to form a complex,with the main binding site of HSA being the subdomain IIA.As the reaction between SOG and HSA proceeds,the secondary structure of HSA decreases inα-helix content,the peptide bond stretches,the hydrophobic group is exposed,and the conformation changes.Molecular docking and molecular dynamics simulations demonstrated that the complex system formed by SOG and HSA was compact and stable.
作者
洪传彬
刘桂明
郑彭予
迟雪婷
周佳
李丽
许佳明
黄晓巍
HONG Chuan-bin;LIU Gui-ming;ZHENG Peng-yu;CHI Xue-ting;ZHOU Jia;LI Li;XU Jia-ming;HUANG Xiao-wei(School of Pharmacy,Changchun University of Chinese Medicine,Changchun 130117,China;School of Chemistry,Changchun Normal University,Changchun 130032,China;Northeast Asia Institute of Traditional Chinese Medicine,Changchun University of Chinese Medicine,Changchun 130117,China)
出处
《化学研究与应用》
CAS
北大核心
2024年第7期1521-1528,共8页
Chemical Research and Application
基金
吉林省科技厅国际合作项目(20210402049GH)资助
吉林省发改委创新能力建设项目(2021C011)资助。
关键词
人血清白蛋白
亥茅酚苷
分子对接
动力学模拟
human serum albumin
Sec-O-glucosylhamaudol
molecular docking
dynamics simulation
