“Molecular Docking and Dynamic Studies of Amide Derivatives from Cinnamic Acid with Potential Anti-Dengue Virus Activity”

Abstract

Dengue, classified as a neglected tropical disease and transmitted by Aedes mosquitoes, remains a significant global health challenge, often evolving into severe clinical manifestations such as hemorrhagic fever. Despite its widespread impact, no antiviral therapy has been approved to date, highlighting the urgent need for effective and accessible treatment options. In the present work, computational analysis is performed on an in-house library of easily synthesized caffeic acid phenethyl ester analogs, which exhibit potential activity against the viral envelope (E) protein, a critical mediator of dengue virus entry and membrane fusion. Among them, LQM778 demonstrated consistent stability within the protein–ligand complex during molecular dynamics simulations. This finding provides a foundation for in vitro studies and future structural optimizations that could transform the landscape of antiviral development against dengue.