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dc.creatorSenćanski, Milan
dc.creatorĐorđević, Ivana
dc.creatorGrubišić, Sonja
dc.date.accessioned2019-01-30T17:56:51Z
dc.date.available2019-01-30T17:56:51Z
dc.date.issued2017
dc.identifier.issn1610-2940
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/2265
dc.description.abstractSelenium has been increasingly recognized as an important element in biological systems, which participates in numerous biochemical processes in organisms, notably in enzyme reactions. Selenium can substitute sulfur of cysteine and methionine to form their selenium analogues, selenocysteine (Sec) and selenomethionine (SeM). The nature of amino acid pockets in proteins is dependent on their composition and thus different non-covalent forces determine the interactions between selenium of Sec or SeM and other functional groups, resulting in specific biophysical behavior. The discrimination of selenium toward sulfur has been reported. In order to elucidate the difference between the nature of S-pi and Se-pi interactions, we performed extensive DFT calculations of dispersive and electrostatic contributions of Se-pi interactions in substituted benzenes/hydrogen selenide (H2Se) complexes. The results are compared with our earlier reported S-pi calculations, as well as with available experimental data. Our results show a larger contribution of dispersive interactions in Se-pi systems than in S-pi ones, which mainly originate from the attraction between Se and substituent groups. We found that selenium exhibits a strong interaction with aromatic systems and may thus play a significant role in stabilizing protein folds and protein-inhibitor complexes. Our findings can also provide molecular insights for understanding enzymatic specificity discrimination between single selenium versus a sulfur atom, notwithstanding their very similar chemical properties.en
dc.publisherSpringer, New York
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/173001/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS//
dc.relationCOST Action, Molecules in Motion (MOLIM) - CM1405
dc.rightsrestrictedAccess
dc.sourceJournal of Molecular Modeling
dc.subjectDFTcalculationsen
dc.subjectElectrostatic and dispersive interactions calculationsen
dc.subjectSe-aromatic interactionsen
dc.subjectTD-DFT calculationsen
dc.titleAssessing the dispersive and electrostatic components of the selenium-aromatic interaction energy by DFTen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractСенцански, Милан; Грубишић, Соња; Ђорђевић, Ивана;
dc.citation.volume23
dc.citation.issue5
dc.citation.other23(5):
dc.citation.rankM23
dc.identifier.pmid28412768
dc.identifier.doi10.1007/s00894-017-3330-z
dc.identifier.rcubConv_3721
dc.identifier.scopus2-s2.0-85017509169
dc.identifier.wos000401004000013
dc.type.versionpublishedVersion


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