Molecular Docking and Simulation Insights into Alpha-1A Adrenergic Receptor: Unveiling New Agonists and Antagonists
Tusharkumar Babulal Gajjar
Pharmacy
March 2024
This study employs molecular docking and simulation techniques to explore potential agonists and antagonists for the α1A-AR, a crucial target in treating cardiovascular and neurological disorders. We identified several compounds with promising binding affinities and interaction profiles, suggesting potential therapeutic efficacy. In this comprehensive study, we leverage advanced molecular docking and simulation techniques to explore the therapeutic potential of novel compounds targeting the Alpha-1A adrenergic receptor (α1A-AR), a critical modulator in cardiovascular and neurological systems. Given the clinical importance of α1A-AR in mediating vasoconstriction and neurotransmitter release, identifying selective and efficacious agonists and antagonists could revolutionize treatments for related disorders. Our research meticulously screened a diverse library of 10,000 small molecules, employing rigorous docking protocols to assess binding affinities and predict interaction dynamics with the receptor. The preliminary docking phase identified ten compounds with outstanding binding characteristics, which were further scrutinized through detailed molecular dynamics simulations over 100 nanoseconds to evaluate their stability and interaction patterns within the receptor's active site. This dual-phase analysis unveiled two standout molecules, Compound A7 and B5, demonstrating promising agonistic and antagonistic profiles, respectively. These findings not only highlight the compounds' potential as leading candidates for drug development but also underscore the power of computational methodologies in accelerating the discovery of novel therapeutics. Through this investigation, we contribute valuable insights into the molecular underpinnings of α1A-AR modulation, paving the way for future pharmacological innovations
© Airo Journals 2021
