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dc.contributor.authorSafarian, Daryna
dc.contributor.authorSimons, Megan
dc.contributor.authorEvans, Rebecca G
dc.contributor.authorPeterson, Larryn W
dc.contributor.authorCafiero, Mauricio
dc.date.accessioned2021-04-01T14:29:32Z
dc.date.available2021-04-01T14:29:32Z
dc.date.issued2021-03-09
dc.identifier.citationSafarian, D., Simons, M., Evans, R.G., Peterson, L.W. and Cafiero, M. (2021) DFT study of ligand binding in the β1 adrenergic receptor. Computational and Theoretical Chemistry, 1199, 113208.en
dc.identifier.issn2210-271Xen
dc.identifier.doi10.1016/j.comptc.2021.113208en
dc.identifier.urihttp://hdl.handle.net/2436/624010
dc.descriptionThis is an accepted manuscript of an article published by Elsevier in Computational and Theoretical Chemistry, available online: https://doi.org/10.1016/j.comptc.2021.113208 The accepted version of the publication may differ from the final published version.en
dc.description.abstractThe β2-adrenergic receptor, located in the prostate region, binds noradrenaline and can influence the growth of prostate tumors. The removal of Adrb2, the gene for this receptor, can halt tumor growth and thus can serve as an alternative to chemotherapy for cancer treatment. Inhibition of the receptor may have similar effects. Comparison of β2- (PDB ID: 5X7D) and β1-adrenergic receptor (PDB ID: 2Y04) structures showed a conserved binding region on Chain A offset by approximately eight amino acids between the two receptors. The structure of the β1-adrenergic receptor with the bound partial agonist salbutamol was used to create a model of the active site of the β2-adrenergic receptor. Potential inhibitors were optimized in the receptor binding site using M062X/6-31G with relaxed amino acid sidechains. Interaction energies between the ligands and the receptor were calculated using M062X/6-311+G*. Positively charged inhibitors show greater interaction energies as compared to negatively charged inhibitors.en
dc.formatapplication/pdfen
dc.languageen
dc.language.isoenen
dc.publisherElsevieren
dc.relation.urlhttps://www.sciencedirect.com/science/article/abs/pii/S2210271X21000670?via%3Dihuben
dc.subjectDFTen
dc.subjectM062Xen
dc.subjectadrenergic receptoren
dc.subjectinhibitoren
dc.subjectchemotherapyen
dc.titleDFT study of ligand binding in the β1 adrenergic receptoren
dc.typeJournal articleen
dc.identifier.journalComputational and Theoretical Chemistryen
dc.date.updated2021-03-30T15:29:49Z
dc.date.accepted2021-02-25
rioxxterms.funderUniversity of Wolverhamptonen
rioxxterms.identifier.projectUOW01042021MCen
rioxxterms.versionAMen
rioxxterms.licenseref.urihttps://creativecommons.org/licenses/by-nc-nd/4.0/en
rioxxterms.licenseref.startdate2022-03-09en
dc.source.volume1199
dc.source.beginpage113208
dc.source.endpage113208
dc.description.versionAccepted version
refterms.dateFCD2021-04-01T14:28:57Z
refterms.versionFCDAM


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