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Structural and dynamic properties of urinary human serum albumin fragments a molecular dynamics study
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Document Title
Structural and dynamic properties of urinary human serum albumin fragments a molecular dynamics study
Author
Archapraditkul C. Janon K. Japrung D. Pongprayoon P.
Affiliations
Faculty of Science Department of Chemistry Kasetsart University Bangkok Chatuchak Thailand; National Nanotechnology Center National Science and Technology Development Agency Pathumthani Thailand; Center for Advanced Studies in Nanotechnology for Chemical Food and Agricultural Industries KU Institute for Advanced Studies Kasetsart University Bangkok Thailand
Type
Article
Source Title
Journal of Biomolecular Structure and Dynamics
ISSN
7391102
Year
2023
Open Access
All Open Access Green
Publisher
Taylor and Francis Ltd.
DOI
10.1080/07391102.2023.2240426
Abstract
A microalbuminuria level acts as a good index to screen and monitor diabetes and renal failure. However the urinary albumin loss after sample preservation and storage is the major bottleneck to obtain the accurate microalbuminuria test. Such loss is due to the rapid albumin fragmentation by urinary proteases. Some fragments were suggested to be bioactive biomarkers of diabetes and renal disease but no structural and dynamical properties of albumin fragments are available. Thus in this work the structural and dynamical properties of reported albumin fragments are revealed using molecular dynamics simulations. The properties of nine fragments (F1朏9) discovered recently were studied at the real pH conditions of urine samples (pH 4.5 7 and 8). The complete loss of secondary structure is found in short fragments (F1朏6) while large-sized polypeptides (F7朏9) can somehow maintain their folds. Especially F8 (subdomain IIIB) is the most stable fragment. The difference in histidine protonation states has no impact on the structural stability of albumin fragments. The ability of F8 (subdomain IIIB) to maintain its stability and folds suggests it as an alternative albumin biomarker in urine. An insight obtained here will become the fundamental importance for understanding clinical assays for albumin detection sample stability and peptidomics analysis of urine. Communicated by Ramaswamy H. Sarma. ? 2023 Informa UK Limited trading as Taylor & Francis Group.
Keyword
human serum albumin | MD simulations | pH | urinary albumin fragment
License
Copyright
Publication Source
WOS