About: " RMSD values for 100 ns of MD for AChE systems. The protein backbone is colored in black, thymol in blue and thymol acetate in green. (a) RMSD sistem plot Thymol- AChE e (b) RMSD sistem plot Thymol acetate-AChE."

1C2B

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

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Details.

Scientist
Jorddy Neves
Protein
AChE
Ligand
thymol ,Thymol acetate
Simulation Duration
100ns
InChIKey
THYMOL (MGSRCZKZVOBKFT-UHFFFAOYSA-N ) Thymol acetate (WFMIUXMJJBBOGJ-UHFFFAOYSA-N )
SMILES
THYMOL (CC1=CC(=C(C=C1)C(C)C)O) Thymol acetate (CC1=CC(=C(C=C1)C(C)C)OC(=O)C )
Molecular Formula
THYMOL (C10H14O ) Thymol acetate (C12H16O2 )
Protein Details
Rapidly hydrolyzes choline released into the synapse. It can hydrolyze butyrylthiocholine.
Ligand Details
Involved in the biosynthesis of phenolic monoterpenes natural products thymol and carvacrol which have a broad range of biological activities acting as antimicrobial compounds, insecticides, antioxidants and pharmaceutical agents
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