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dc.creatorManandhar, Anjela
dc.creatorHaron, Mona H.
dc.creatorKlein, Michael L.
dc.creatorElokely, Khaled
dc.date.accessioned2024-03-29T19:09:30Z
dc.date.available2024-03-29T19:09:30Z
dc.date.issued2022-12-18
dc.identifier.citationManandhar, A.; Haron, M.H.; Klein, M.L.; Elokely, K. Understanding the Dynamics of the Structural States of Cannabinoid Receptors and the Role of Different Modulators. Life 2022, 12, 2137. https://doi.org/10.3390/life12122137
dc.identifier.issn2075-1729
dc.identifier.urihttp://hdl.handle.net/20.500.12613/10097
dc.description.abstractThe cannabinoid receptors CB1R and CB2R are members of the G protein-coupled receptor (GPCR) family. These receptors have recently come to light as possible therapeutic targets for conditions affecting the central nervous system. However, because CB1R is known to have psychoactive side effects, its potential as a drug target is constrained. Therefore, targeting CB2R has become the primary focus of recent research. Using various molecular modeling studies, we analyzed the active, inactive, and intermediate states of both CBRs in this study. We conducted in-depth research on the binding properties of various groups of cannabinoid modulators, including agonists, antagonists, and inverse agonists, with all of the different conformational states of the CBRs. The binding effects of these modulators were studied on various CB structural features, including the movement of the transmembrane helices, the volume of the binding cavity, the internal fluids, and the important GPCR properties. Then, using in vitro experiments and computational modeling, we investigated how vitamin E functions as a lipid modulator to influence THC binding. This comparative examination of modulator binding to CBRs provides significant insight into the mechanisms of structural alterations and ligand affinity, which can directly help in the rational design of selective modulators that target either CB1R or CB2R.
dc.format.extent20 pages
dc.languageEnglish
dc.language.isoeng
dc.relation.ispartofFaculty/ Researcher Works
dc.relation.haspartLife, Vol. 12, Iss. 12
dc.relation.isreferencedbyMDPI
dc.rightsAttribution CC BY
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.subjectCannabinoid receptors
dc.subjectTHC
dc.subjectVitamin E
dc.subjectIonic lock
dc.subjectRotameric toggle switch
dc.titleUnderstanding the Dynamics of the Structural States of Cannabinoid Receptors and the Role of Different Modulators
dc.typeText
dc.type.genreJournal article
dc.contributor.groupInstitute for Computational Molecular Science (Temple University)
dc.description.departmentChemistry
dc.relation.doihttp://dx.doi.org/10.3390/life12122137
dc.ada.noteFor Americans with Disabilities Act (ADA) accommodation, including help with reading this content, please contact scholarshare@temple.edu
dc.description.schoolcollegeTemple University. College of Science and Technology
dc.creator.orcidKlein|0000-0002-0027-9262
dc.temple.creatorManandhar, Anjela
dc.temple.creatorKlein, Michael L.
dc.temple.creatorElokely, Khaled
refterms.dateFOA2024-03-29T19:09:30Z


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