In-silico binding affinity of a phage display library screened novel peptide against various FABPs.

Autor: Shand H; Department of Microbiology, Raiganj University, Uttar Dinajpur, Raiganj, West Bengal India., Patra S; Department of Microbiology, Raiganj University, Uttar Dinajpur, Raiganj, West Bengal India., Chandrasekhar B; Computational Biology Laboratory, Department of Genetic Engineering, School of Bioengineering, SRM Institute of Science and Technology, Chengalpattu District, Kattankulathur 603203, Potheri, Tamilnadu India., Kulkarni S; Department of Biotechnology, Amity University, Mumbai, Maharashtra India., Madhavan T; Computational Biology Laboratory, Department of Genetic Engineering, School of Bioengineering, SRM Institute of Science and Technology, Chengalpattu District, Kattankulathur 603203, Potheri, Tamilnadu India., Ghorai S; Department of Microbiology, Raiganj University, Uttar Dinajpur, Raiganj, West Bengal India.; Department of Cellular and Molecular Medicine, Herbert Wertheim College of Medicine, Florida International University, 11200 Sw 8th Street, Miami, Fl 33199 USA.
Jazyk: angličtina
Zdroj: In silico pharmacology [In Silico Pharmacol] 2024 Aug 21; Vol. 12 (2), pp. 76. Date of Electronic Publication: 2024 Aug 21 (Print Publication: 2024).
DOI: 10.1007/s40203-024-00251-y
Abstrakt: In accordance to the American Heart Association (AHA), cardiovascular diseases (CVDs) are the leading cause of death around the globe, causing more than 19.1 million deaths in 2020. Heart-type fatty acid binding protein (H-FABP) is required for the metabolism of fatty acids (FA) inside cardiomyocytes is reported as a biomarker for myocardial damage. As early as one hour after an Acute myocardial infarction (AMI), H-FABP can be used to detect myocardial ischemia. Thus, H-FABP based detection can reduce the burden on the emergency department. A peptide-based detection system can provide point-of-care diagnostics for CVDs. There is a lot of research being done on peptide-based detection, and it has a lot of potential to help with unmet medical diagnostic needs. A twelve (12) amino acid peptide has been discovered using Phage Display Library Screening. The affinity of peptide with H-FABP and other FABPs has been done using molecular docking and ADMET profile has been done. Molecular docking of small peptides against the target protein can play a crucial role in recognizing peptide binding sites and poses. The docking study was done using the HDOCK server and the visualization of the docked complex was done using Pymol and UCSF chimera. The molecular simulation study of three protein-peptide complexes were done which also validated the binding affinity of peptide with the proteins. The RMSD, RMSF and radius of gyration are also analyzed. The results indicate that H-FABP shows higher level of binding interaction with the peptide having bond length ranging from 2.3 to 3.4 Å. The screened peptide is suitable for H-FABP binding and can be used for prognosis purposes in the heart ischemic conditions.
Competing Interests: Competing interestsThe authors declare no competing interests.
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Databáze: MEDLINE
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