Interaction of C60-Fullerene and Carboxyfullerene with Proteins: Docking and Binding Site Alignment
| Autor: | Michael Gozin, Hadar Benyamini, Alexandra Shulman-Peleg, Haim J. Wolfson, Bogdan Belgorodsky, Ludmila Fadeev |
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| Rok vydání: | 2006 |
| Předmět: |
Models
Molecular Fullerene Stereochemistry medicine.medical_treatment Molecular Sequence Data Biomedical Engineering Pharmaceutical Science Bioengineering medicine Animals Humans Amino Acid Sequence Binding site Bovine serum albumin Serum Albumin Pharmacology C60 fullerene Fullerene derivatives Binding Sites Protease Molecular Structure biology Chemistry Organic Chemistry Human serum albumin Combinatorial chemistry Protein Structure Tertiary Docking (molecular) biology.protein Cattle Fullerenes Sequence Alignment Biotechnology medicine.drug |
| Zdroj: | Bioconjugate Chemistry. 17:378-386 |
| ISSN: | 1520-4812 1043-1802 |
| Popis: | The unique properties of fullerenes have raised the interest of using them for biomedical applications. Within this framework, the interactions of fullerenes with proteins have been an exciting research target, yet little is known about how native proteins can bind fullerenes, and what is the nature of these interactions. Moreover, though some proteins have been shown to interact with fullerenes, up to date, no crystal structure of such complexes was obtained. Here we report docking studies aimed at examining the interactions of fullerene in two forms (C60 nonsubstituted fullerene and carboxyfullerene) with four proteins that are known to bind fullerene derivatives: HIV protease, fullerene-specific antibody, human serum albumin, and bovine serum albumin. Our work provides docking models with detailed binding pockets information, which closely match available experimental data. We further compare the predicted binding sites using a novel multiple binding site alignment method. A high similarity between the physicochemical properties and surface geometry was found for fullerene's binding sites of HIV protease and the human and bovine serum albumins. |
| Databáze: | OpenAIRE |
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