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dc.contributor.authorHarini, K
dc.contributor.authorJayashree, S
dc.contributor.authorTiwari, Vikas
dc.contributor.authorVishwanath, Sneha
dc.contributor.authorSowdhamini, Ramanathan
dc.date.accessioned2022-01-06T12:56:28Z
dc.date.available2022-01-06T12:56:28Z
dc.date.issued2021
dc.identifier.issn1177-9322
dc.identifier.otherPMC8558589
dc.identifier.other34733103
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/332223
dc.description.abstractG-protein-coupled receptors (GPCRs) are membrane proteins which play an important role in many cellular processes and are excellent drug targets. Despite the existence of several US Food and Drug Administration (FDA)-approved GPCR-targeting drugs, there is a continuing challenge of side effects owing to the nonspecific nature of drug binding. We have investigated the diversity of the ligand binding site for this class of proteins against their cognate ligands using computational docking, even if their structures are known already in the ligand-complexed form. The cognate ligand of some of these receptors dock at allosteric binding site with better score than the binding at the conservative site. Interestingly, amino acid residues at such allosteric binding site are not conserved across GPCR subfamilies. Such a computational approach can assist in the prediction of specific allosteric binders for GPCRs.
dc.languageeng
dc.publisherSAGE Publications
dc.rightsAttribution-NonCommercial 4.0 International
dc.rights.urihttps://creativecommons.org/licenses/by-nc/4.0/
dc.sourceessn: 1177-9322
dc.sourcenlmid: 101467187
dc.subjectAutodock
dc.subjectG-protein-coupled Receptors
dc.subjectAllosteric Ligands
dc.subjectCognate Ligands
dc.subjectTanimoto Co-Efficient
dc.titleLigand Docking Methods to Recognize Allosteric Inhibitors for G-Protein-Coupled Receptors.
dc.typeArticle
dc.date.updated2022-01-06T12:56:28Z
prism.publicationNameBioinform Biol Insights
prism.volume15
dc.identifier.doi10.17863/CAM.79669
dcterms.dateAccepted2021-07-20
rioxxterms.versionofrecord10.1177/11779322211037769
rioxxterms.versionVoR
rioxxterms.licenseref.urihttps://creativecommons.org/licenses/by-nc/4.0/
dc.contributor.orcidSowdhamini, Ramanathan [0000-0002-6642-2367]
dc.identifier.eissn1177-9322
cam.issuedOnline2021-10-28


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Attribution-NonCommercial 4.0 International
Except where otherwise noted, this item's licence is described as Attribution-NonCommercial 4.0 International