Computational Insights into Papaveroline as an In Silico Drug Candidate for Alzheimer's Disease via Fyn Tyrosine Kinase Inhibition.

Autor: Bhat SS; Department of Biotechnology, R V College of Engineering (Affiliated to Visvesvaraya Technological University, Belagavi 590018), Bangalore, 560059, India., Kulkarni SR; Department of Biotechnology, R V College of Engineering (Affiliated to Visvesvaraya Technological University, Belagavi 590018), Bangalore, 560059, India., Uttarkar A; Department of Biotechnology, R V College of Engineering (Affiliated to Visvesvaraya Technological University, Belagavi 590018), Bangalore, 560059, India., Niranjan V; Department of Biotechnology, R V College of Engineering (Affiliated to Visvesvaraya Technological University, Belagavi 590018), Bangalore, 560059, India. vidya.n@rvce.edu.in.
Jazyk: angličtina
Zdroj: Molecular biotechnology [Mol Biotechnol] 2024 Jul 14. Date of Electronic Publication: 2024 Jul 14.
DOI: 10.1007/s12033-024-01236-0
Abstrakt: Alzheimer's disease (AD) poses a significant global health challenge, necessitating the exploration of novel therapeutic strategies. Fyn Tyrosine Kinase has emerged as a key player in AD pathogenesis, making it an attractive target for drug development. This study focuses on investigating the potential of Papaveroline as a drug candidate for AD by targeting Fyn Tyrosine Kinase. The research employed high-throughput virtual screening and QSAR analysis were conducted to identify compounds with optimal drug-like properties, emphasizing adherence to ADMET parameters for further evaluation. Molecular dynamics simulations to analyze the binding interactions between Papaveroline and Staurosporine with Fyn Tyrosine Kinase over a 200-ns period. The study revealed detailed insights into the binding mechanisms and stability of the Papaveroline-Fyn complex, showcasing the compound's potential as an inhibitor of Fyn Tyrosine Kinase. Comparative analysis with natural compounds and a reference compound highlighted Papaveroline's unique characteristics and promising therapeutic implications for AD treatment. Overall, the findings underscore Papaveroline's potential as a valuable drug candidate for targeting Fyn Tyrosine Kinase in AD therapy, offering new avenues for drug discovery in neurodegenerative diseases. This study contributes to advancing our understanding of molecular interactions in AD pathogenesis and paves the way for further research and development in this critical area.
(© 2024. The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.)
Databáze: MEDLINE
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