دورية أكاديمية
Molecular modeling approach to explore the role of cathepsin B from Hordeum vulgare in the degradation of Aβ peptides.
| العنوان: | Molecular modeling approach to explore the role of cathepsin B from Hordeum vulgare in the degradation of Aβ peptides. |
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| المؤلفون: | Dhanavade MJ; Department of Microbiology, Shivaji University, Kolhapur 416004, Maharashtra (M.S.), India., Parulekar RS; Department of Microbiology, Shivaji University, Kolhapur 416004, Maharashtra (M.S.), India., Kamble SA; Structural Bioinformatics Unit, Department of Biochemistry, Shivaji University, Kolhapur 416004, Maharashtra (M.S.), India. kds_biochem@unishivaji.ac.in., Sonawane KD; Department of Microbiology, Shivaji University, Kolhapur 416004, Maharashtra (M.S.), India and Structural Bioinformatics Unit, Department of Biochemistry, Shivaji University, Kolhapur 416004, Maharashtra (M.S.), India. kds_biochem@unishivaji.ac.in. |
| المصدر: | Molecular bioSystems [Mol Biosyst] 2016 Jan; Vol. 12 (1), pp. 162-8. |
| نوع المنشور: | Journal Article; Research Support, Non-U.S. Gov't |
| اللغة: | English |
| بيانات الدورية: | Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 101251620 Publication Model: Print Cited Medium: Internet ISSN: 1742-2051 (Electronic) Linking ISSN: 17422051 NLM ISO Abbreviation: Mol Biosyst Subsets: MEDLINE |
| أسماء مطبوعة: | Original Publication: Cambridge, UK : Royal Society of Chemistry, 2005- |
| مواضيع طبية MeSH: | Models, Molecular* , Quantitative Structure-Activity Relationship*, Amyloid beta-Peptides/*chemistry , Cathepsin B/*chemistry, Amino Acid Sequence ; Amyloid beta-Peptides/metabolism ; Binding Sites ; Catalytic Domain ; Cathepsin B/metabolism ; Hordeum/enzymology ; Humans ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Molecular Sequence Data ; Protein Binding ; Protein Conformation ; Proteolysis ; Sequence Alignment |
| مستخلص: | The pathological hallmark of Alzheimer's disease is the accumulation of Aβ peptides in human brains. These Aβ peptides can be degraded by several enzymes such as hACE, hECE, hIDE and cathepsin B. Out of which cathepsin B also belongs to the papain super family and has been found in human brains, it has a role in Aβ peptide degradation through limited proteolysis. The Aβ concentrations are maintained properly by its production and clearance via receptor-mediated cellular uptake and direct enzymatic degradation. However, the reduced production of Aβ degrading enzymes as well as their Aβ degrading activity in human brains initiate the process of accumulation of Aβ peptides. So it becomes essential to investigate the molecular interactions involved in the process of Aβ degradation in detail at the atomic level. Hence, homology modeling, molecular docking and molecular dynamics simulation techniques have been used to explore the possible role of cathepsin B from Hordeum vulgare in the degradation of amyloid beta (Aβ) peptides. The homology model of cathepsin B from Hordeum vulgare shows good similarity with human cathepsin B. Molecular docking and MD simulation results revealed that the active site residues Cys32, HIS112, HIS113 are involved in the catalytic activity of cathepsin B. The sulfhydryl group of the Cys32 residue of cathepsin B from Hordeum vulgare cleaves the Aβ peptide from the carboxylic end of Glu11. Hence, this structural study might be helpful in designing alternative strategies for the treatment of AD. |
| المشرفين على المادة: | 0 (Amyloid beta-Peptides) EC 3.4.22.1 (Cathepsin B) |
| تواريخ الأحداث: | Date Created: 20151117 Date Completed: 20160915 Latest Revision: 20151216 |
| رمز التحديث: | 20240628 |
| DOI: | 10.1039/c5mb00718f |
| PMID: | 26568474 |
| قاعدة البيانات: | MEDLINE |
Full Text Finder | تدمد: | 1742-2051 |
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| DOI: | 10.1039/c5mb00718f |