Chemical profile of Lippia thymoides, evaluation of the acetylcholinesterase inhibitory activity of its essential oil, and molecular docking and molecular dynamics simulations

• DOI: 10.1371/journal.pone.0213393
• Publication Date: 2019-03-08T18:28:40Z
• Authors: Sebastião Gomes S...; Renato Araújo da ...; Mozaniel Santana ...; Jorddy Neves da Cruz; Pablo Luis B. Fig...; Davi do Socorro B...; Lidiane Diniz Nas...; Antônio Maia de J...; Raul Nunes de Car...; Eloisa Helena de ...
• Keywords: Thymol; Lippia; Docking (animal)

The essential oils of the fresh and dry flowers, leaves, branches, roots Lippia thymoides were obtained by hydrodistillation analyzed using gas chromatography (GC) GC–mass spectrometry (MS). acetylcholinesterase inhibitory activity oil leaves was investigated on silica gel plates. interactions key compounds with simulated molecular docking dynamics studies. In total, 75 identified, oxygenated monoterpenes dominant components all plant parts, ranging from 19.48% to 84.99%. roots, main saturated unsaturated fatty acids, having contents varying 39.5% 32.17%, respectively. evaluation anticholinesterase activity, (detection limit (DL) = 0.1 ng/spot) found be about ten times less active than that physostigmine (DL 0.01ng/spot), whereas thymol acetate presented DL values each 0.01 ng/spot, equivalent positive control. Based studies, interact catalytic residues Ser203 His447 site acetylcholinesterase. binding free energies (ΔGbind) for these ligands -18.49 -26.88 kcal/mol, demonstrating are able protein inhibit their activity.