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	Combined computational and experimental studies of molecular interactions of albuterol sulfate with bovine serum albumin for pulmonary drug nanoparticles
	Lin, Shao-Hui1; Cui, Wei2; Wang, Gui-Ling1; Meng, Shuai1; Liu, Ying-Chun3; Jin, Hong-Wei4; Zhang, Liang-Ren4; Xie, Ying1,4
刊名	Drug design development and therapy
	2016
卷号	10页码:2973-2987
关键词	Molecular dynamics Surface plasmon resonance Interaction mechanism Bsa nanoparticles Drug delivery systems
ISSN号	1177-8881
DOI	10.2147/dddt.s114663
通讯作者	Xie, ying(bmuxieying@bjmu.edu.cn)
英文摘要	Albumin-based nanoparticles (nps) are a promising technology for developing drug-carrier systems, with improved deposition and retention profiles in lungs. improved understanding of these drug-carrier interactions could lead to better drug-delivery systems. the present study combines computational and experimental methods to gain insights into the mechanism of binding of albuterol sulfate (as) to bovine serum albumin (bsa) on the molecular level. molecular dynamics simulation and surface plasmon resonance spectroscopy were used to determine that there are two binding sites on bsa for as: the first of which is a high-affinity site corresponding to as1 and the second of which appears to represent the integrated functions of several low-affinity sites corresponding to as2, as3, and as8. as1 was the strongest binding site, established via electrostatic interaction with glu243 and asp255 residues in a hydrophobic pocket. hydrogen bonds and salt bridges played a main role in the critical binding of as1 to bsa, and water bridges served a supporting role. based upon the interaction mechanism, bsa nps loaded with as were prepared, and their drug-loading efficiency, morphology, and -release profiles were evaluated. successful clinical development of as-bsa-nps may improve therapy and prevention of bronchospasm in patients with reversible obstructive airway disease, and thus provide a solid basis for expanding the role of nps in the design of new drug-delivery systems.
WOS研究方向	Pharmacology & Pharmacy
WOS类目	Chemistry, Medicinal ; Pharmacology & Pharmacy
语种	英语
出版者	DOVE MEDICAL PRESS LTD
WOS记录号	WOS:000383255100002
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2374753
专题	中国科学院大学
通讯作者	Xie, Ying
作者单位	1.Peking Univ, Sch Pharmaceut Sci, Dept Pharmaceut, Beijing Key Lab Mol Pharmaceut & New Drug Deliver, 38 Xueyuan Rd, Beijing 100191, Peoples R China 2.Univ Chinese Acad Sci, Sch Chem & Chem Engn, Beijing, Peoples R China 3.Zhejiang Univ, Dept Chem, Soft Matter Res Ctr, Hangzhou, Zhejiang, Peoples R China 4.Peking Univ, State Key Lab Nat & Biomimet Drugs, Beijing, Peoples R China
推荐引用方式 GB/T 7714	Lin, Shao-Hui,Cui, Wei,Wang, Gui-Ling,et al. Combined computational and experimental studies of molecular interactions of albuterol sulfate with bovine serum albumin for pulmonary drug nanoparticles[J]. Drug design development and therapy,2016,10:2973-2987.
APA	Lin, Shao-Hui.,Cui, Wei.,Wang, Gui-Ling.,Meng, Shuai.,Liu, Ying-Chun.,...&Xie, Ying.(2016).Combined computational and experimental studies of molecular interactions of albuterol sulfate with bovine serum albumin for pulmonary drug nanoparticles.Drug design development and therapy,10,2973-2987.
MLA	Lin, Shao-Hui,et al."Combined computational and experimental studies of molecular interactions of albuterol sulfate with bovine serum albumin for pulmonary drug nanoparticles".Drug design development and therapy 10(2016):2973-2987.

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