Discovery of novel µ-opioid receptor inverse agonist from a combinatorial library of tetrapeptides through structure-based virtual screening

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dc.authorid0000-0002-7242-4860
dc.authorid0000-0001-6548-7823
dc.authorid0000-0002-2235-5334
dc.contributor.authorPoli, Giulio
dc.contributor.authorDimmito, Marilisa Pia
dc.contributor.authorMollica, Adriano
dc.contributor.authorZengin, Gökhan
dc.contributor.authorBenyhe, Sandor
dc.contributor.authorZador, Ferenc
dc.contributor.authorStefanucci, Azzurra
dc.date.accessioned2020-03-26T20:13:27Z
dc.date.available2020-03-26T20:13:27Z
dc.date.issued2019
dc.departmentSelçuk Üniversitesi, Fen Fakültesi, Biyoloji Bölümüen_US
dc.description.abstractMorphine, oxycodone, fentanyl, and other mu-opioid receptors (MOR) agonists have been used for decades in antinociceptive therapies. However, these drugs are associated with numerous side effects, such as euphoria, addiction, respiratory depression, and adverse gastrointestinal reactions, thus, circumventing these drawbacks is of extensive importance. With the aim of identifying novel peptide ligands endowed with MOR inhibitory activity, we developed a virtual screening protocol, including receptor-based pharmacophore screening, docking studies, and molecular dynamics simulations, which was used to filter an in-house built virtual library of tetrapeptide ligands. The three top-scored compounds were synthesized and subjected to biological evaluation, revealing the identity of a hit compound (peptide 1) endowed with appreciable MOR inverse agonist effect and selectivity over delta-opioid receptors. These results confirmed the reliability of our computational approach and provided a promising starting point for the development of new potent MOR modulators.en_US
dc.identifier.citationPoli, G., Dimmito, M. P., Mollica, A., Zengin, G., Benyhe, S., Zador, F., Stefanucci, A. (2019). Discovery of Novel µ-Opioid Receptor Inverse Agonist from a Combinatorial Library of Tetrapeptides through Structure-Based Virtual Screening. Molecules, 24(21), 3872.
dc.identifier.doi10.3390/molecules24213872en_US
dc.identifier.issn1420-3049en_US
dc.identifier.issue21en_US
dc.identifier.pmid31717871en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.urihttps://dx.doi.org/10.3390/molecules24213872
dc.identifier.urihttps://hdl.handle.net/20.500.12395/37697
dc.identifier.volume24en_US
dc.identifier.wosWOS:000498055500061en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.institutionauthorZengin, Gökhan
dc.language.isoenen_US
dc.publisherMDPIen_US
dc.relation.ispartofMOLECULESen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.selcuk20240510_oaigen_US
dc.subjectPeptidesen_US
dc.subjectVirtual screeningen_US
dc.subjectMu-opioid receptoren_US
dc.subjectPharmacophoreen_US
dc.subjectDockingen_US
dc.titleDiscovery of novel µ-opioid receptor inverse agonist from a combinatorial library of tetrapeptides through structure-based virtual screeningen_US
dc.typeArticleen_US

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