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Importance of inter-residue interactions in ligand-receptor binding
dc.creator | Senćanski, Milan V. | |
dc.creator | Došen-Mićović, Ljiljana I. | |
dc.date.accessioned | 2018-03-01T17:03:09Z | |
dc.date.available | 2018-03-01T17:03:09Z | |
dc.date.issued | 2016 | |
dc.identifier.issn | 0366-6352 | |
dc.identifier.uri | https://vinar.vin.bg.ac.rs/handle/123456789/1181 | |
dc.description.abstract | In the present study, the role of inter-residue interactions in ligand binding and the ligand-receptor interactions were examined. Computational chemistry methods of ligand docking and molecular dynamics simulations were used to study the binding of beta-funaltrexamine (beta-FNA) and N-methyl-beta-funaltrexamine (N-methyl-beta-FNA) to mu- and kappa-opioid receptors and to the mu-receptor with Lys303(6.58) Glu mutation. It was found that inter-residue interactions Lys233(5.39)-Glu303(6.58) in the mutant receptor and Lys227(5.39) Asp223(5.35) in the.-receptor are more likely to prevent covalent bond formation between beta-FNA and the receptor than the ligand-receptor interactions. This emphasizes the importance of inter-residue interactions in ligand binding as well as the effects of point-mutations. (C) 2016 Institute of Chemistry, Slovak Academy of Sciences | en |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/173001/RS// | |
dc.rights | restrictedAccess | en |
dc.source | Chemical Papers | en |
dc.subject | inter-residue interactions | en |
dc.subject | opioid receptors | en |
dc.subject | molecular docking | en |
dc.subject | molecular dynamics | en |
dc.subject | beta-funaltrexamine | en |
dc.title | Importance of inter-residue interactions in ligand-receptor binding | en |
dc.type | article | en |
dc.rights.license | ARR | |
dcterms.abstract | Досен-Мицовиц, Љиљана; Сенчански Милан В.; | |
dc.citation.volume | 70 | |
dc.citation.issue | 7 | |
dc.citation.spage | 994 | |
dc.citation.epage | 1002 | |
dc.identifier.wos | 000379757200013 | |
dc.identifier.doi | 10.1515/chempap-2016-0017 | |
dc.citation.rank | M23 | |
dc.type.version | publishedVersion | |
dc.identifier.scopus | 2-s2.0-84959018672 |
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