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利用分子对接技术研究人血清白蛋白上原卟啉IX结合位点的特征

Characteristics of the Protoporphyrin IX Binding Sites on Human Serum Albumin Using Molecular Docking.

作者信息

Sułkowski Leszek, Pawełczak Bartosz, Chudzik Mariola, Maciążek-Jurczyk Małgorzata

机构信息

Department of General and Vascular Surgery, Regional Specialist Hospital, Bialska 104/118, 42-218 Częstochowa, Poland.

Department of Physical Pharmacy, School of Pharmacy with the Division of Laboratory Medicine in Sosnowiec, Medical University of Silesia, Jagiellońska 4, 41-200 Sosnowiec, Poland.

出版信息

Molecules. 2016 Nov 17;21(11):1519. doi: 10.3390/molecules21111519.

DOI:10.3390/molecules21111519
PMID:27869697
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC6273174/
Abstract

Human serum albumin (HSA) is the main plasma protein responsible for a distribution of drugs in the human circulatory system. The binding to HSA is one of the factors that determines both the pharmacological actions and the side effects of drugs. The derivative of heme, protoporphyrin IX (PpIX), is a hydrophobic photosensitizer widely used in photodynamic diagnosis and therapy of various malignant disorders. Using absorption and fluorescence spectroscopy, it has been demonstrated that PpIX forms complexes with HSA. Its binding sites in the tertiary structure of HSA were found in the subdomains IB and IIA. PpIX binds to HSA in one class of binding sites with the association constant of 1.68 × 10⁵ M and 2.30 × 10⁵ M for an excitation at wavelength λ = 280 nm and 295 nm, respectively. The binding interactions between HSA and PpIX have been studied by means of molecular docking simulation using the CLC Drug Discovery Workbench (CLC DDWB) computer program. PpIX creates a strong 'sandwich-type' complex between its highly conjugated porphine system and aromatic side chains of tryptophan and tyrosine. In summary, fluorescent studies on binding interactions between HSA and PpIX have been confirmed by the results of computer simulation.

摘要

人血清白蛋白（HSA）是负责药物在人体循环系统中分布的主要血浆蛋白。与HSA的结合是决定药物药理作用和副作用的因素之一。血红素衍生物原卟啉IX（PpIX）是一种疏水性光敏剂，广泛用于各种恶性疾病的光动力诊断和治疗。利用吸收光谱和荧光光谱已证明PpIX与HSA形成复合物。在HSA三级结构中的结合位点位于亚结构域IB和IIA。PpIX在一类结合位点与HSA结合，在波长λ = 280 nm和295 nm激发时的缔合常数分别为1.68×10⁵ M和2.30×10⁵ M。利用CLC药物发现工作台（CLC DDWB）计算机程序通过分子对接模拟研究了HSA与PpIX之间的结合相互作用。PpIX在其高度共轭的卟啉系统与色氨酸和酪氨酸的芳香侧链之间形成强“三明治型”复合物。总之，计算机模拟结果证实了对HSA与PpIX之间结合相互作用的荧光研究。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a97b/6273174/0609d0bff3c5/molecules-21-01519-g012a.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a97b/6273174/aa8d63624ee9/molecules-21-01519-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a97b/6273174/49f3a01bfb2c/molecules-21-01519-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a97b/6273174/8c9f5186d9af/molecules-21-01519-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a97b/6273174/01feb876a4cb/molecules-21-01519-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a97b/6273174/0e50aba86545/molecules-21-01519-g009.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a97b/6273174/c4dc45738fa8/molecules-21-01519-g011a.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a97b/6273174/0609d0bff3c5/molecules-21-01519-g012a.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a97b/6273174/4ab49be1c584/molecules-21-01519-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a97b/6273174/0bdabed0a145/molecules-21-01519-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a97b/6273174/2c97bfa09fe4/molecules-21-01519-g003a.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a97b/6273174/6ca1fecd13b9/molecules-21-01519-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a97b/6273174/aa8d63624ee9/molecules-21-01519-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a97b/6273174/49f3a01bfb2c/molecules-21-01519-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a97b/6273174/8c9f5186d9af/molecules-21-01519-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a97b/6273174/01feb876a4cb/molecules-21-01519-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a97b/6273174/0e50aba86545/molecules-21-01519-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a97b/6273174/cb27f9fa1521/molecules-21-01519-g010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a97b/6273174/c4dc45738fa8/molecules-21-01519-g011a.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a97b/6273174/0609d0bff3c5/molecules-21-01519-g012a.jpg

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