光谱法及分子对接技术研究黄体酮与牛血清白蛋白的结合机制

杨淑玲; 廖先萍; 范星; 庹浔

doi:10.3788/fgxb20194011.1439

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光谱法及分子对接技术研究黄体酮与牛血清白蛋白的结合机制

发光学应用及交叉前沿 | 更新时间：2020-08-12

- 光谱法及分子对接技术研究黄体酮与牛血清白蛋白的结合机制
- Interaction Between Progesterone and Bovine Serum Albumin by Fluorescence Spectrum and Molecular Docking
- 发光学报 2019年40卷第11期页码：1439-1445
- 作者机构：
  
  1. 南昌大学化学学院,江西南昌,330000
  2. 南昌大学药学院,江西南昌,330000
- 作者简介：
- 基金信息：
  
  国家自然科学基金（31860153）;江西省自然科学基金（20181BAB204003）资助项目
- DOI：10.3788/fgxb20194011.1439
  中图分类号： O657.3
- 收稿日期：2019-06-17，
  
  修回日期：2019-08-12，
  
  网络出版日期：2019-08-20，
  
  纸质出版日期：2019-11-05
- 稿件说明：
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杨淑玲, 廖先萍, 范星等. 光谱法及分子对接技术研究黄体酮与牛血清白蛋白的结合机制[J]. 发光学报, 2019,40(11): 1439-1445

YANG Shu-ling, LIAO Xian-ping, FAN Xing etc. Interaction Between Progesterone and Bovine Serum Albumin by Fluorescence Spectrum and Molecular Docking[J]. Chinese Journal of Luminescence, 2019,40(11): 1439-1445
杨淑玲, 廖先萍, 范星等. 光谱法及分子对接技术研究黄体酮与牛血清白蛋白的结合机制[J]. 发光学报, 2019,40(11): 1439-1445 DOI： 10.3788/fgxb20194011.1439.

YANG Shu-ling, LIAO Xian-ping, FAN Xing etc. Interaction Between Progesterone and Bovine Serum Albumin by Fluorescence Spectrum and Molecular Docking[J]. Chinese Journal of Luminescence, 2019,40(11): 1439-1445 DOI： 10.3788/fgxb20194011.1439.

摘要

黄体酮（Progesterone，PROG）是临床用于治疗先兆流产的常用药物之一，但其在生物体内的运输机制尚不明确。本文整合荧光光谱、红外光谱及分子对接等实验技术研究了PROG和牛血清白蛋白（BSA）之间的相互作用机制。光谱学实验结果表明，PROG在BSA的结合位点Ⅰ处与其结合，从而引起BSA的内源荧光猝灭，猝灭机制为静态猝灭和非辐射能量转移，两者之间的结合距离为1.63 nm。在人体正常体温条件下，两者的结合常数为1.42310

Lmol

-1

。根据热力学公式计算得到两者结合过程中

=－65.31 kJmol

-1

和

=－131.63 Jmol

-1

，说明PROG和BSA之间的主要作用力为氢键和范德华力。红外光谱研究结果表明，PROG能使BSA构象发生改变，其中-螺旋结构和-片层结构含量下降，-折叠结构含量上升。分子对接结果表明，PROG与Trp214之间的相互作用是引起BSA荧光猝灭的主要原因，且PROG与Lys195残基之间存在的氢键有利于PROG-BSA复合物的稳定。分子对接结果与光谱实验结果相互印证，为揭示PROG在人体运输储藏过程提供了数据支撑。

Abstract

Progesterone(PROG) is a common drug for treatment of threatened abortion in clinical practice

but its transport mechanism in human body is still unclear. Here

fluorescence spectrum

infrared spectrum

and molecular docking were employed to comprehensively analyze the mechanism underlying the interaction between PROG and bovine serum albumin (BSA). The results indicated that a stable PROG-BSA complex was formed and van der Waals forces played a major role in this binding process. The order of magnitude of the binding constants (

) was 1.42310

Lmol

-1

at normal body temperature of human. Solution experiments showed that the binding site for PROG was located at Sudlow site I of BSA

and the distance between PROG and BSA was obtained(

=1.63 nm) according to the Frster theory of non-radiative energy transfer. Infrared spectrum results revealed the changes in secondary structure of the protein upon interaction with PROG. The results of Ligplus

highlighted the role of hydrogen bonds in the bind process whereas in well agreement with solution experiments. The data of spectrum and molecular docking experiments confirmed each other

which provided data support for revealing the transport and storage process of PROG in human body. This work will be helping us to understand the binding mode of PROG-BSA system and provide a new insight about the effect of PROG on human health.

关键词

Keywords

references

GIATTI S,MELCANGI R C,PESARESI M. The other side of progestins:effects in the brain[J]. J. Mol. Endocrinol., 2016,57(2):R109-R126.

王巧香. 黄体酮联合地屈孕酮对黄体功能不足性流产患者激素水平及细胞因子的影响[J]. 中国校医, 2019,33(3):210-213. WANG Q X. Effect of progesterone combined with dydrogesterone on hormone levels and cytokines in patients with luteal insufficiency abortion[J]. Chin. J. School Doctor, 2019,33(3):210-213. (in Chinese)

李波. 黄体酮治疗黄体功能不全所致先兆流产的临床观察[J]. 智慧健康, 2019,5(3):123-124. LI B. Clinical observation of progesterone in the treatment of threatened abortion caused by luteal insufficiency[J]. Smart Health., 2019,5(3):123-124. (in Chinese)

ROSENOER V M,ORATZ M,ROTHSCHILD M A. Albumin Structure,Function and Uses [M]. Oxford:Pergamon Press,1977:27.

KHATUN S,RIYAZUDDEEN,YASMEEN S,et al.. Calorimetric,spectroscopic and molecular modelling insight into the interaction of gallic acid with bovine serum albumin[J]. J. Chem. Thermodyn., 2018,122:85-94.

ABDELHAMEED A S,ALANAZI A M,BAKHEIT A H,et al.. Fluorescence spectroscopic and molecular docking studies of the binding interaction between the new anaplastic lymphoma kinase inhibitor crizotinib and bovine serum albumin[J]. Spectrochim. Acta A:Mol. Biomol. Spectrosc., 2017,171:174-182.

LIAN W H,LIU Y W,YANG H M,et al.. Investigation of the binding sites and orientation of norfloxacin on bovine serum albumin by surface enhanced Raman scattering and molecular docking[J]. Spectrochim. Acta A:Mol. Biomol. Spectrosc., 2018,207:307-312.

领小,乌云索德,包力尔. 胡椒酸乙酯与牛血清白蛋白的相互作用及金属离子的影响[J]. 发光学报, 2012,33(11):1268-1274. LING X,WUYUN S D,BAO L E. The effect of metal ions on interaction between ethyl piperate and bovine serum albumin[J]. Chin. J. Lumin., 2012,33(11):1268-1274. (in Chinese)

王晓霞,聂智华,李松波,等. 多光谱法与分子对接法研究盐酸四环素与牛血清白蛋白的相互作用[J]. 光谱学与光谱分析, 2018,38(8):2468-2476. WANG X X,NIE Z H,LI S B,et al.. Study on the interaction between tetracycline hydrochloride and bovine serum albumin by multispectral and molecular docking[J]. Spectrosc. Spectr. Anal., 2018,38(8):2468-2476. (in Chinese)

ROBERTSON C L,FIDAN E,STANLEY R M,et al.. Progesterone for neuroprotection in pediatric traumatic brain injury[J]. Pediatr. Crit. Care Med., 2015,16(3):236-244.

杨雾,杨露露,伍智蔚,等. 5'-羟基-2,2',4,4',5-五溴二苯醚与人血清白蛋白结合特征研究[J]. 分析测试学报, 2016,35(9):1079-1086. YANG W,YANG L L,WU Z W,et al.. Study on the binding characteristics of 5'-hydroxy-2,2',4,4',5-pentabromo diphenyl ether and human serum albumin[J]. J. Instrum. Anal., 2016,35(9):1079-1086. (in Chinese)

王应红,吴晓莉,刘志昌,等. 姜黄素吡唑衍生物与牛血清白蛋白的相互作用研究[J]. 化学研究与应用, 2018,30(7):1141-1144. WANG Y H,WU X L,LIU Z C,et al.. The interaction between novel curcumin pyrazole derivatives and bovine serum albumin[J]. Chem. Res. Appl., 2018,30(7):1141-1144. (in Chinese)

ALANAZI A M,ABDELHAMEED A S,BAKHEIT A H,et al.. Spectroscopic and molecular docking studies of the binding of the angiotensin Ⅱ receptor blockers (ARBs) azilsartan,eprosartan and olmesartan to bovine serum albumin[J]. J. Lumin., 2018, 203:616-628.

SHEN G F,LIU T T,WANG Q,et al.. Spectroscopic and molecular docking studies of binding interaction of gefitinib,lapatinib and sunitinib with bovine serum albumin (BSA)[J]. J. Photochem. Photobiol. B:Biol., 2015,153:380-390.

LOU Y Y,ZHOU K L,PAN D Q,et al.. Spectroscopic and molecular docking approaches for investigating conformation and binding characteristics of clonazepam with bovine serum albumin (BSA)[J]. J. Photochem. Photobiol. B:Biol., 2017,167:158-167.

金丽虹,王梦欣,周雅静,等. 光谱法及分子模拟研究青蒿素与小牛胸腺DNA的相互作用[J]. 发光学报, 2018,39(12):1765-1771. JIN L H,WANG M X,ZHOU Y J,et al.. Binding interaction of artemisinin and DNA:spectroscopic methodologies and molecular docking[J]. Chin. J. Lumin., 2018,39(12):1765-1771. (in Chinese)

石婧楠,温毛桂,于青,等. 鹅掌楸碱与牛血清白蛋白的相互作用研究[J]. 化学试剂, 2018,40(6):513-517. SHI J N,WEN M G,YU Q,et al.. Interaction between liriodenine and bovine serum albumin[J]. Chem. Reag., 2018,40(6):513-517. (in Chinese)

刘保生,王金菊,陈丽,等. 计算机模拟和光谱法研究头孢他美酯与胃蛋白酶的结合机理[J]. 发光学报, 2018,39(2):236-243. LIU B S,WANG J J,CHEN L,et al.. Study of interaction between cefetamet pivoxil and pepsin by spectroscopic and molecular docking[J]. Chin. J. Lumin., 2018,39(2):236-243. (in Chinese)

张彦青,刘保生. 头孢哌酮钠与牛转铁蛋白之间相互作用的光谱法与同步荧光光谱法比较研究[J]. 分析试验室, 2018,37(5):503-508. ZHANG Y Q,LIU B S. The comparisonbetween commercial spectral method and synchronous fluorescence spectrometry on interaction of cefoperazone sodium with bovine transferring[J]. Chin. J. Anal. Lab., 2018,37(5):503-508. (in Chinese)

SHI J H,PAN D Q,WANG X X,et al.. Characterizing the binding interaction between antimalarial artemether (AMT) and bovine serum albumin (BSA):spectroscopic and molecular docking methods[J]. J. Photochem. Photobiol. B:Biol., 2016,162:14-23.

HU Y J,LIU Y,ZHANG L X,et al.. Studies of interaction between colchicine and bovine serum albumin by fluorescence quenching method[J]. J. Mol. Struct., 2005,750(1-3):174-178.

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