Cost-Effective Pipeline for a Rational Design and Selection of Capsaicin Analogues Targeting TRPV1 Channels

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dc.contributor.authorBustos, Daniel
dc.contributor.authorGalarza, Christian
dc.contributor.authorOrdonez, Wilson
dc.contributor.authorBrauchi, Sebastian
dc.contributor.authorBenso, Bruna
dc.date.accessioned2025-01-20T20:15:24Z
dc.date.available2025-01-20T20:15:24Z
dc.date.issued2023
dc.description.abstractTransient receptor potential (TRP) channels constitute a large group of membrane receptors associated with sensory pathways in vertebrates. One of the most studied is TRPV1, a polymodal receptor tuned for detecting heat and pungent compounds. Specific inhibition of the nociceptive transduction at the peripheral nerve represents a convenient approach to pain relief. While acting as a chemoreceptor, TRPV1 shows high sensitivity and selectivity for capsaicin. In contrast to the drugs available on the market that target the inflammatory system, TRPV1 antagonists act as negative modulators of nociceptive transduction. Therefore, the development of com-pounds modulating TRPV1 activity has expanded dramatically over time. Experimental data suggest that most agonist and antagonist drugs interact at or near capsaicin's binding site. In particular, the properties of capsaicin's head play an essential role in modulating potency and affinity. Here, we explored a cost-efficient pipeline to predict the effects of introducing chemical modifications into capsaicin's head region. An extensive set of molecules was selected by first considering the geometrical properties of capsaicin's binding site and then molecular docking. Finally, the novel ligands were ranked by combining molecular and pharmacokinetic predictions.
dc.fuente.origenWOS
dc.identifier.doi10.1021/acsomega.2c05672
dc.identifier.issn2470-1343
dc.identifier.urihttps://doi.org/10.1021/acsomega.2c05672
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/92259
dc.identifier.wosidWOS:000957739300001
dc.issue.numero13
dc.language.isoen
dc.pagina.final11749
dc.pagina.inicio11736
dc.revistaAcs omega
dc.rightsacceso restringido
dc.subject.ods03 Good Health and Well-being
dc.subject.odspa03 Salud y bienestar
dc.titleCost-Effective Pipeline for a Rational Design and Selection of Capsaicin Analogues Targeting TRPV1 Channels
dc.typeartículo
dc.volumen8
sipa.indexWOS
sipa.trazabilidadWOS;2025-01-12
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