Structural Characterization, Computational, and Molecular Docking of Lipids Isolated From Breynia vitis-idaea Leaves:...

Dengue fever is a notorious tropical illness caused by mosquito vector-borne transmission affecting nearly 40% of the global population. Currently, the available vaccines/drugs have posed profound toxicity and limited efficacy leading to limited therapeutic options. Herein, our study sheds light on a novel anti-dengue agent made of lipidic phytocompounds extracted from Breynia vitis-idaea leaves, which were isolated and analyzed for their larvicidal potential against the Aedes mosquito. The isolated prime compounds, namely, eicosanic acid ethyl ester and ethyl 3-methylpentanoate were characterized using UV, FT-IR, mass, ¹H, and ¹³C NMR spectroscopic techniques to confirm their molecular structures. The structural orientation was performed using the B3LYP/cc-pVDZ basis set method. The effectiveness of the isolated compounds and their inhibitory mechanisms against Aedes methyl transferase-converting enzyme (MTase) were investigated by in silico studies and proven to be of significant binding potential with a key molecular target, acetylcholinesterase (AChE), for mosquitocides and dengue methyltransferase. Molecular dynamics simulation studies further confirmed the stability of the complexes. The present work certainly enables the development of promising larvicidal molecules from plant resources as an alternative drug for treating Aedes mosquitoes.