Dual Action Potential: Bromophenol in Combatting COVID-19 and Modulating ACE2-Mediated Circulatory Hemostasis: A Molecular Modeling Study

The possible recurrent threat of the COVID-19 pandemic driven by SARS-CoV-2 underscores the critical need for innovative pharmaceutical interventions targeting Angiotensin-Converting Enzyme 2 ( ACE2) receptors. Beyond the recognized role of ACE2 in viral entry, its intricate involvement in circulatory hemostasis, with potential hypotension-related complications, necessitates a comprehensive approach. This in silico study investigates the therapeutic potential of Bromophenol (BP) derived from Halophitys incurves (HIE) against both ACE2 -mediated viral entry and circulatory complications, particularly hypotension. Utilizing advanced in silico techniques; we assessed the pharmacokinetic parameters of BP through SWISSADME, ADME/T, and Swisstargetprediction. The Molecular Dynamics Simulation analysis further substantiated the favorable interactions within the BP- ACE2 complex. The results elucidated a favorable performance of BP in comparison to β-D-Mannose, serving as a potent inhibitor in impeding ACE2 -mediated viral entry and contributing to the regulation of circulatory hemostasis. This inquiry emphasizes BP's potential as a robust inhibitor against the multifaceted actions of ACE2 , offering valuable insights into its therapeutic effectiveness against COVID-19 . Additionally, it contributes to a deeper understanding of ACE2- mediated circulatory hemostasis by revealing BP's regulatory role in this physiological process. The encouraging findings warrant further exploration of BP as a novel therapeutic agent targeting ACE2 -induced dual unfavorable actions.