Investigations of structural, spectral (IR and NMR) and in silico analyses of boron compounds as SERM inhibitor

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dc.authoridkaya, serpil/0000-0003-3360-4735
dc.contributor.authorKaya, Serpil
dc.contributor.authorSayin, Koray
dc.contributor.authorErkan, Sultan
dc.contributor.authorKarakas, Duran
dc.date.accessioned2024-10-26T18:02:47Z
dc.date.available2024-10-26T18:02:47Z
dc.date.issued2022
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractComputational analyses of selected boron compounds are performed at M06-2X/6-31+G(d,p) level in vacuum and water. Simulated X-Ray structure and structural parameters are reported. In spectral analyses, IR spectrum are examined with VEDA program and vibration modes of selected peaks in IR spectrum are revealed. As for the NMR spectrum, chemical shift value of carbon, hydrogen, nitrogen and boron atoms are calculated for studied compounds. In addition to characterization studies, electronic properties of studied boron compounds are investigated by the calculation of contour plots and MEP maps of mentioned compounds. Finally, anticancer properties of studied compounds are investigated by molecular docking calculations. 6VPK, estrogen receptor, is selected as target protein in this study. Selective estrogen receptor modulator (SERM) properties of studied compounds are investigated due to the fact that inhibiting of the estrogen receptor is one of the cancer preventions. As a result, compound (2) and (4) are the best drug candidates due to the fact that their results are similar to each other. Amino acids between 525 and 539 in target protein are determined as effective in targeted drug development. Finally, leucine is identified as the most interacting amino acid.
dc.description.sponsorshipScientific Research Project Fund of Sivas Cumhuriyet University (CUBAP) [RGD-020]
dc.description.sponsorshipThe authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper. This work was supported by the Scientific Research Project Fund of Sivas Cumhuriyet University (CUBAP) under the project number RGD-020.
dc.identifier.doi10.1016/j.cdc.2021.100816
dc.identifier.issn2405-8300
dc.identifier.scopus2-s2.0-85121623630
dc.identifier.scopusqualityQ3
dc.identifier.urihttps://doi.org/10.1016/j.cdc.2021.100816
dc.identifier.urihttps://hdl.handle.net/20.500.12418/28359
dc.identifier.volume37
dc.identifier.wosWOS:001221820100006
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofChemical Data Collections
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectBoron compound
dc.subjectSpectral analysis
dc.subjectIn silico
dc.subjectSERM
dc.subjectEstrogen Receptor
dc.titleInvestigations of structural, spectral (IR and NMR) and in silico analyses of boron compounds as SERM inhibitor
dc.typeArticle

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