Ligand-based virtual screening, molecular docking, and molecular dynamics of eugenol analogs as potential acetylcholinesterase inhibitors with biological activity against Spodoptera frugiperda
Domingo Méndez-Álvarez, Verónica Herrera-Mayorga, Alfredo Juárez-Saldívar, Alma D. Paz-González, Eyra Ortíz-Pérez, Debasish Bandyopadhyay, Horacio Pérez‐Sánchez, Gildardo Rivera
Topics & Concepts
Virtual screeningSpodopteraEugenolPubChemChemistryDocking (animal)Molecular dynamicsActive siteStereochemistryBiochemistryOrganic chemistryEnzymeComputational chemistryRecombinant DNAVeterinary medicineMedicineGeneComputational Drug Discovery MethodsCholinesterase and Neurodegenerative DiseasesInsect Resistance and Genetics