Interactions Between Polybrominated Diphenyl Ethers and Human Serum Albumin Using SPR and Molecular Docking

doi:10.7503/cjcu20200270

Abstract

Abstract:

The interactions between eight polybrominated diphenyl ethers(PBDEs) and human serum albumin(HSA) were studied by using surface plasmon resonance(SPR) and molecular docking technologies. The results of SPR kinetic analysis showed that both the number and substitution position of bromine on PBDEs had regular influences on the interaction. Bromine atoms mainly affected the dissociation rate of interaction, cau- sing the affinity of PBDE and HSA to increase with the number of bromine atoms. The position of bromine on PBDEs mainly affected the association rate of interaction, resulting in the high affinity of m-substituted PBDE and HSA than that of o-substituted PBDE in isomers. The results of molecular docking indicated although all PBDEs were mainly bound to site I of HSA, the difference of amino acid residues around the binding site affected the binding ability. The van der Waals force and hydrogen bond force had greater contribution to binding free energy than electrostatic force. The experimental datum of SPR were in good agreement with the results of computer simulation.

Key words: Polybrominated diphenyl ethers(PBDEs), Human serum albumin(HSA), Interaction, Surface plasmon resonance(SPR), Kinetics analysis, Molecular docking

CLC Number:

O641.3

TrendMD:

ZHANG Aiqin, WANG Man, SHEN Gangyi, JIN Jun. Interactions Between Polybrominated Diphenyl Ethers and Human Serum Albumin Using SPR and Molecular Docking[J]. Chem. J. Chinese Universities, 2020, 41(9): 2054.

Figures/Tables 6

References 25

1	Hale R. C., La Guardia M. J., Harvey E. P., Gaylor M. O., Mainor T. M., Duff W. H., Nature, 2001, 412(6843), 140―141
2	Chen Y. J., Zhang A. Q., Li H. X., Peng Y., Lou X. Y., Liu M. Y., Hu J. C., Liu C., Wei B. K., Jin J., Chemosphere, 2020, 247, 125950―125960
3	Qiu Y. W., Qiu H. L., Zhang G., Li J., Sci. Total Environ., 2019, 651, 1788―1795
4	Wang Y. X., Jiang G. B., Chin. Sci. Bull., 2008, 53, 129―140(王亚韡, 江桂斌. 科学通报, 2008, 53, 129―140)
5	Rodriguez E. A., Li X., Lehmler H. J., Robertson L. W., Duffe M. W., Environ. Sci. Technol., 2016, 50, 5320―5327
6	Cao J., Lin Y., Guo L. H., Zhang A. Q., Wei Y., Yang Y., Toxicology, 2010, 277, 20―28
7	Cao H., Sun Y., Wang L., Zhao C., Fu J., Zhang A., Mol. Biosyst.,2017, 13(4), 736―749
8	Ren X. M., Guo L. H., Environ. Sci. Technol., 2012, 46, 4633―4640
9	Równicka⁃Zubik J., Sułkowsk L., Toborek M., Spectrochim Acta A: Mol. Biomol. Spectrosc., 2014, 24, 632―637
10	Dong L., Yi Z. S., Wu Z. W., Wang H. Y., Zhang A. Q., Chem. J. Chinese Universities, 2015, 36(3), 516―522(董露, 易忠胜, 伍智蔚, 王海洋, 张爱茜. 高等学校化学学报, 2015, 36(3), 516―522)
11	Tan S. W., Chi Z. W., Shan Y., Wen Z. Z., Li W. G., Environ. Toxicol. Pharmacol.,2017, 54, 34―39
12	Zhang A. Q., Wang M., Zhang H., Shen G. Y., Jin J., Chem. Bull., 2018, 81, 21―28(张爱芹, 王嫚, 张辉, 申刚义, 金军. 化学通报, 2018, 81, 21―28)
13	Shen G. Y., Gao Y., Dai D. S., Cui J., Liu Y. M., Pei L. P., Chem. J. Chinese Universities, 2011, 32(8), 1709―1713(申刚义, 高妍, 戴东升, 崔箭, 刘裕明, 裴凌鹏. 高等学校化学学报, 2011, 32(8), 1709―1713)
14	Shen G. Y., Gao Y., Zhang A. Q., Cui J., Dai D. S., Chem. J. Chinese Universities, 2015, 36(5), 881―885(申刚义, 高妍, 张爱芹, 崔箭, 戴东升. 高等学校化学学报, 2015, 36(5), 881―885)
15	Huey R., AutoDock, Release 4.2.6, The Scripps Research Institute, La Jolla, 2014
16	http: //autodock.scripps.edu/
17	http: //mgtools.scripps.edu/
18	DeLano W., PyMOL Release 2.2.0, CA: DeLano Scientific LLC., Palo Alto, 2006
19	https: //pymol.org/2/2
20	https: //www.rcsb.org/structure/1AO6
21	https: //pubchem.ncbi.nlm.nih.gov/
22	Chen S. H., Cui X. Q., Yang F., Ni Y. N., Yang X. R., Chem. J. Chinese Universities, 2003, 24(10), 1770―1774(陈受慧, 崔小强, 杨帆, 倪永年, 杨秀荣. 高等学校化学学报, 2003, 24(10), 1770―1774)
23	Rodriguez E. A., Li X., Lehmler H. J., Robertson L. W., Duffel M. W., Environ. Sci. Technol., 2016, 50, 5320―5327
24	Xu S. W., Lin D. Q., Yao S. J., Acta Phys. Chim. Sin., 2016, 32(7), 1819―1828(徐诗文, 林东强, 姚善泾. 物理化学学报, 2016, 32(7), 1819―1828)
25	Dong L., Yi Z. S., Wu Z. W., Wang H. Y., Zhang A. Q., Acta Sci. Circumst., 2016, 36, 332―339(董露, 易忠胜, 伍智蔚, 王海洋, 张爱茜. 环境科学学报, 2016, 36, 332―339)

Compound	10^-3k_a/(L·mol^-1·s^-1)	10²k_d/s^-1	10⁵K_D/(mol·L^-1)
BDE28	1.94	6.86	3.54
BDE47	1.86	3.42	1.84
BDE99	5.77	3.92	0.68
BDE100	1.14	1.76	1.54
BDE153	7.66	1.45	0.19
BDE154	5.60	2.39	0.43
BDE183	5.34	0.87	0.16
BDE209	0.30	0.98	3.24

Compound	10^-3k_a/(L·mol^-1·s^-1)	10²k_d/s^-1	10⁵K_D/(mol·L^-1)
BDE28	1.94	6.86	3.54
BDE47	1.86	3.42	1.84
BDE99	5.77	3.92	0.68
BDE100	1.14	1.76	1.54
BDE153	7.66	1.45	0.19
BDE154	5.60	2.39	0.43
BDE183	5.34	0.87	0.16
BDE209	0.30	0.98	3.24

Compound	10⁵K_D/(mol·L^-1)	R_max/RU	Chi²
BDE28	3.93	113.30	3.06
BDE47	2.13	210.98	6.53
BDE99	0.67	108.00	13.09
BDE100	1.94	243.01	69.50
BDE153	0.21	53.58	3.88
BDE154	0.44	62.35	22.70
BDE183	0.18	33.40	10.10
BDE209	2.70	37.10	15.69

Compound	10⁵K_D/(mol·L^-1)	R_max/RU	Chi²
BDE28	3.93	113.30	3.06
BDE47	2.13	210.98	6.53
BDE99	0.67	108.00	13.09
BDE100	1.94	243.01	69.50
BDE153	0.21	53.58	3.88
BDE154	0.44	62.35	22.70
BDE183	0.18	33.40	10.10
BDE209	2.70	37.10	15.69

Compound	Theoretical			Experimental
Compound	Electrostatic binding energy/(kJ·mol^-1)	VDW and H binding energy/(kJ·mol^-1)	ΔG/(kJ·mol^-1)	ΔG/(kJ·mol^-1)
BDE28	-0.54	-33.23	-31.31	-25.40
BDE47	-0.38	-34.07	-31.98	-27.03
BDE99	-0.21	-35.49	-33.23	-29.49
BDE100	0.04	-34.69	-32.14	-27.46
BDE153	0.04	-38.08	-35.53	-32.66
BDE154	0.13	-36.99	-34.40	-30.65
BDE183	-0.04	-42.85	-40.38	-33.05
BDE209	-0.04	-33.94	-31.48	-25.62