Identification of Potential Aedes aegypti juvenile hormone inhibitors from methanol extract of leaves of Solanum erianthum: An in Silico approach

Abstract

This study explores the potential of phytoconstituents from the methanol extract of Solanum erianthum leaves as inhibitors of juvenile hormones in Aedes aegypti using an in silico approach. Gas Chromatography-Mass Spectrometry (GC-MS) analysis identified key compounds in the extract, including γ-sitosterol (40.25%), Ergost-5-en-3-ol (8.75%), and Stigmasterol (8.17%). Molecular docking simulations with the juvenile hormone-binding protein (PDB ID: 5V13) revealed that Ergost-5-en-3-ol (−8.316 kcal/mol) and 9,19-cycloergost-24(28)-en-3-ol (−8.388 kcal/mol) exhibited superior binding affinities compared to the standard juvenile hormone inhibitor Pyriproxyfen (−6.081 kcal/mol). Additionally, Phenol, 2,4-bis(1,1-dimethylethyl) (−7.063 kcal/mol) and DL-α-Tocopherol (−6.411 kcal/mol) showed moderate binding affinities. The physicochemical properties of these compounds, including their potential for intestinal absorption and blood-brain barrier penetration, were favourable. These findings suggest that the identified compounds may serve as promising bioinsecticides for controlling Aedes aegypti and mitigating the spread of vector-borne diseases.