ArticlePloS one2019
Chemical profile of Lippia thymoides, evaluation of the acetylcholinesterase inhibitory activity of its essential oil, and molecular docking and molecular dynamics simulations.
Article in PloS one, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 citing papers in PubMed.
- Thymol-Rich Lippia thymoides Mart. & Schauer (Verbenaceae) Essential Oil: Seasonal Chemical Variation, Antioxidant Capacity, Artemia salina Toxicity, and AChE Docking.Chemistry & biodiversity · 2026Article
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- Essential Oil of the Plants Growing in the Brazilian Amazon: Chemical Composition, Antioxidants, and Biological Applications.Molecules (Basel, Switzerland) · 2022Review
- Interactions of Co, Cu, and non-metal phthalocyanines with external structures of SARS-CoV-2 using docking and molecular dynamics.Scientific reports · 2022Article
- Histochemical and Phytochemical Analysis ofMolecules (Basel, Switzerland) · 2021Article
- Drying Effects on Chemical Composition and Antioxidant Activity ofMolecules (Basel, Switzerland) · 2021Article
- Identification of Potential COX-2 Inhibitors for the Treatment of Inflammatory Diseases Using Molecular Modeling Approaches.Molecules (Basel, Switzerland) · 2020Article
- Identification of New Rofecoxib-Based Cyclooxygenase-2 Inhibitors: A Bioinformatics Approach.Pharmaceuticals (Basel, Switzerland) · 2020Article
- Chemical Composition, Antimicrobial Properties ofMolecules (Basel, Switzerland) · 2020Article
- Effects of oligolignol sizes and binding modes on a GH11 xylanase inhibition revealed by molecular modeling techniques.Journal of molecular modeling · 2020Article
- Identification of Novel Chemical Entities for Adenosine Receptor Type 2A Using Molecular Modeling Approaches.Molecules (Basel, Switzerland) · 2020Article
- First Report on Yield and Chemical Composition of Essential Oil Extracted fromMolecules (Basel, Switzerland) · 2020Article
- Antispasmodic Effect of Essential Oils and Their Constituents: A Review.Molecules (Basel, Switzerland) · 2019Review
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Authors and funding
10 authors.
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Abstract
The essential oils of the fresh and dry flowers, leaves, branches, and roots of Lippia thymoides were obtained by hydrodistillation and analyzed using gas chromatography (GC) and GC-mass spectrometry (MS). The acetylcholinesterase inhibitory activity of the essential oil of fresh leaves was investigated on silica gel plates. The interactions of the key compounds with acetylcholinesterase were simulated by molecular docking and molecular dynamics studies. In total, 75 compounds were identified, and oxygenated monoterpenes were the dominant components of all the plant parts, ranging from 19.48% to 84.99%. In the roots, the main compounds were saturated and unsaturated fatty acids, having contents varying from 39.5% to 32.17%, respectively. In the evaluation of the anticholinesterase activity, the essential oils (detection limit (DL) = 0.1 ng/spot) were found to be about ten times less active than that of physostigmine (DL = 0.01ng/spot), whereas thymol and thymol acetate presented DL values each of 0.01 ng/spot, equivalent to that of the positive control. Based on the docking and molecular dynamics studies, thymol and thymol acetate interact with the catalytic residues Ser203 and His447 of the active site of acetylcholinesterase. The binding free energies (ΔGbind) for these ligands were -18.49 and -26.88 kcal/mol, demonstrating that the ligands are able to interact with the protein and inhibit their catalytic activity.
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