MOLECULAR DOCKING STUDY OF CANNABINOL AGAINSTHUMAN TRANSIENT RECEPTOR POTENTIAL VANILLOID TYPE1: ITS ROLE IN THE MANAGEMENT OF FIBROMYALGIA
Palavras-chave:
Phytocannabinoids, Cannabinol, Transient Receptors Potential, Pain, FibromyalgiaResumo
We decide to analyze the interactions of CBN in the human TRPV1 and compare to cannabidiol by docking molecular. A quantitative and experimental research with an in silico approach. The compounds used were CBN (CID 2543) obtained from PubChem. For docking studies, the structure of hTRPV1 was retrieved from ProteinDataBank (ID 8GFA). The output conformers from DockThor-VS were ranked in order of increasing affinity with the protein (Aff). The generated positions were grouped by the DTStatistics tool. Data were analyzed using the Chimera1.14 and PyMOL programs. CBN presented Aff of - 8.9 and CBD of - 6.7 kcal/mol in the hTRPA1. Those energy scores were less than - 5 kcal/mol, indicating both a specific binding activity. Spatial analysis showed CBN was sited on alpha-helices, nearly, pore domain channel and realized bonds with Ile446, Ala443, Ile439, Met383, Cys412, Leu390, Ile387, Tyr386, Ile438, Tyr409, Phe391 and Phe416 residues, and CBD a distinct site. Thus, either CBD (data not shown) and CBN may modulate hTRPV1, suggesting Cannabis sativa oil with both phytocannabinoids (full spectrum) present synergism. The data corroborate cannabinol effect on fibromyalgia that, probably, it acts inhibiting hTRPV1. These findings support the modulation of Transient Receptors Potential in vitro studies by cannabinol and reinforce the action of phytocannabinoids in targets distinct from cannabinoid receptors.
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