α‐Glucosidase and Acetylcholinesterase (AChE) Inhibitory Activities, Larvicidal Potential and GC–MS Analysis of Endlicheria paniculata : A Combined Experimental and Molecular Docking Study
Jenifer Priscila de Araujo, Luiz Everson Da Silva, Wanderlei do Amaral, Michele Debiasi Alberton, Ana Helena Loos Moritz, Fernando Cesar Martins Betim, Deise Prehs Montrucchio, Marilis Dallarmi Miguel, Josiane de Fátima Gaspari Dias, Hélcio Silva Dos Santos, Emmanuel Silva Marinho, Márcia Machado Marinho, Jacilene Silva, Obdulio Gomes MiguelABSTRACT
Essential oils from Endlicheria paniculata tissues were characterized by GC–MS, revealing a high concentration of sesquiterpenes. Major constituents were amorpha‐4,9‐dien‐2‐ol (41.12%) in leaves, ‐muurola‐4,10(14)‐dien‐1‐ol (43.54%) in wood, and spathulenol (18.56%) in bark. In preliminary single‐concentration screening assays, the leaf oil demonstrated preliminary in vitro inhibitory potential against ‐glucosidase (98.44%) and acetylcholinesterase (AChE) (97.71%), alongside moderate larvicidal activity against Aedes aegypti (). Molecular docking simulations complemented these preliminary biological findings, showing that major leaf constituents, particularly amorpha‐4,9‐dien‐2‐ol and selina‐3,7(11)‐diene, exhibited favorable predicted binding interactions toward Ae. aegypti AChE‐1, driven primarily by hydrophobic interactions. Overall, these findings provide theoretical insights and support further investigation of E. paniculata volatiles as potential candidates for vector control research and detailed bio‐guided enzyme inhibition studies.