Virtual screening of secondary metabolites of Origanum vulgare and marjoram against NaV1.7 as promising anesthetics associated with the auditory neurosensory pathway
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Abstract
Introduction: In general, oregano is a medicinal plant used in rural areas of the colombian
Caribbean coast to treat conditions of the respiratory system and external ear due to its potential anti-inflammatory, analgesic and antiseptic effect, however, it has not been validated through clinical trials. Objective: To carry out a virtual screening based on molecular coupling of secondary metabolites identified in Origanum vulgare and marjoram against the Nav1.7 receptor to evaluate the potential anesthetic effect at the level of the external ear. Method: This is an in-silico study with a virtual molecular docking screening approach, for which the AutoDock Vina
software was used and the Swiss Institute of Bioinformatics (http://www.sib.swiss) online tool SwissADME was used for pharmacokinetic predictions. Additionally, the in-silico toxicity of the molecules was evaluated using the GUSAR-Online server. Results: Of the 99 molecules that were evaluated by molecular coupling, it was shown that the highest affinities with respect to the Nav1.7 channel were chlorogenic acid, rutin, luteolin, luteoside and apigenin, where affinity energies were presented with the binding site in the central pore of the channel at values between -5.40 ±
0.00 to -5.57 ± 0.06 kcal/mol, which according to the ADMET and GUSAR analysis,only chlorogenic acid, luteolin and apigenin are good potential candidates for anesthetic drugs complying with the 5 rules of Lipinsky
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