About: RMSD plots of the AgamOBP1 structure bound and unbound to the ligands obtained over 100 ns of MD simulation. AgamOBP1 complexed with DEET (red), thymol acetate (yellow), p-cymen-8-yl (blue), and 4-(4-methyl phenyl)-pentanal (purple).

3N7H

Exploring the Potentiality of Natural Products from Essential Oils as Inhibitors of Odorant-Binding Proteins: A Structure- and Ligand-Based Virtual Screening Approach To Find Novel Mosquito Repellents

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Details.

Scientist
Jorddy Neves
Protein
AgamOBP1
Ligand
DEET,thymol acetate,p-cymen-8-yl
Simulation Duration
100ns
InChIKey
N/A
SMILES
N/A
Molecular Formula
N/A
Protein Details
Present in the aqueous fluid surrounding olfactory sensory dendrites and are thought to aid in the capture and transport of hydrophobic odorants into and through this fluid.
Ligand Details
ustatory receptor required for response to the bitter in taste neurons. Gr66a cells respond to bitter compounds such as caffeine, theophylline, threonine or valine. Flies avoid bitter substances, suggesting that Gr66a neuron activity is sufficient to mediate avoidance behavior.
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