2022-07-01 17:31


Conference: Bucharest University Faculty of Physics 2019 Meeting

Section: Biophysics; Medical Physics

In silico structural and functional prediction of apelin

Laura MANOLIU (1), Adina-Luminița MILAC (3), Speranța AVRAM (1,2)

1) Faculty of Biology, University of Bucharest, Splaiul Independenței 91-95, Bucharest, Romania

2) Department of Anatomy, Animal Physiology and Biophysics, Faculty of Biology, University of Bucharest, Splaiul Independenței 91-95, Bucharest, Romania

3) Department of Bioinformatics and Structural Biochemistry, Institute of Biochemistry of the Romanian Academy, Splaiul Independentei 296, Bucharest, Romania


Apelin, bioinformatics, molecular modelling, secondary structure, 3D structure, prediction

Bioinformatics is an interdisciplinary field that relies on the development and use of computational methods through software or web-based tools for processing and analyzing biological data. Protein structures are represented as three-dimensional data and the problems associated with them are: protein analysis, structural alignment, secondary and tertiary structure prediction, and the analysis of biological processes at the molecular level. Apelin was first isolated in 1998 as an endogenous ligand for a G protein-coupled receptor, the APJ apelin receptor. Apelin is a peptide encoded by the APLN gene and consists of 77 residues. After the cleavage of the signal peptide, the proprotein consists of 55 resiudes, of which several active fragments are generated: apelin-36, apelin-17, apelin-13 and Pyr-apelin-13. mRNA expression has been observed in various anatomical systems: cardiovascular system, digestive system, urinary system and more recently in the central nervous system. Some of the key characteristics of apelin are: its hypotensive effect, its implication in angiogenesis and its ability to stimulate muscle contractility, as well as the inhibition of HIV infection. However, the physical, chemical and functional properties of apelin are not yet fully understood because of its intrinsically disordered structure and its novelty. This study aims to analyze the primary structure of apelin and to predict the secondary and tridimensional structures based on the amino acid sequence and homology modelling. In addition, we proceeded to compute its molecular descriptors, its molecular mechanisms and attempted to identify specific targets that may be involved in cardiovascular pathologies, as well as in neurodegenerative ones. Thus, we developed a 3-D model and identified possible targets of apelin in the treatment of different pathologies. The model will undergo further optimization through molecular dynamics, as it may be highly relevant for future studies regarding the molecular interactions of apelin.


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