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A Note on the Docking of some Hallucinogens to the 5-HT2A Receptor

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The activation of 5-HT2A receptors by the binding of some ligands produces several altered states of consciousness in humans. The knowledge of the manner a hallucinogen interacts with this receptor should be the first step to know how these chemicals transfer information to produce the final biological effect(s). Here, we present the results of a docking study of some hallucinogens (LSD, mescaline, DMT, 25I-NBOMe and others), to a recent model of the 5-HT2A receptor. The rigid and flexible residues approach es were employed. The best approach is to allow conformational flexibility to the residues of the binding site. The Val-156 residue appears to be common to all flexible docking results and all molecules interact with the transmembrane 3 helix. The other interactions are particular to each molecule.

Gómez-Jeria, J. S., & Robles-Navarro, A. (2015). A Note on the Docking of some Hallucinogens to the 5-HT2A Receptor. Journal of Computational Methods in Molecular Design, 5(1), 45-57.
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