Theoretical and experimental spectroscopic studies, XPS analysis, dimer interaction energies and molecular docking study of 5-(adamantan-1-yl)-N-methyl-1,3,4-thiadiazol-2-amine

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dc.authoridKarakaya, Mustafa/0000-0001-6663-9008
dc.authorid, Nora/0000-0002-5285-2155
dc.authoridUcun, Fatih/0000-0001-7464-7788
dc.authoridSERT, YUSUF/0000-0001-8836-8667
dc.authoridEl-Emam, Ali/0000-0002-9325-9497
dc.authoridAl-Wahaibi, Lamya/0000-0001-8039-6989
dc.contributor.authorAl-Wahaibi, Lamya H.
dc.contributor.authorSert, Yusuf
dc.contributor.authorUcun, Fatih
dc.contributor.authorAl-Shaalan, Nora H.
dc.contributor.authorAlsfouk, Aisha
dc.contributor.authorEl-Emam, Ali A.
dc.contributor.authorKarakaya, Mustafa
dc.date.accessioned2025-03-23T19:40:59Z
dc.date.available2025-03-23T19:40:59Z
dc.date.issued2019
dc.departmentSinop Üniversitesi
dc.description.abstractThis research relates to the molecular structure, electronic properties and IR, Raman and XPS analyses of the potential chemotherapeutic agent namely, 5-(adamantan-1-yl)-N-methyl-1,3,4-thiadiazol-2-amine. Another purpose is to explore the structural stabilities and consistencies and, to assess the stable interaction energy and intermolecular hydrogen bond geometry for its dimeric structure. The monomer and dimer optimizations of the molecule have been calculated by the DFT method using various functionals such as B3LYP, B3PW91, mPW1PW91 and M06-2X. Although the minimum energy optimization was calculated at the B3LYP functional, the BSSE-corrected and uncorrected interaction energies of the dimer structure were more effectively obtained with the M062X functional. This assured us a test of the efficiency of M06-Class functional calculations on intermolecular interactions of strongly bound systems. Additionally, the molecular docking study was done between our molecule (ligand) and the previously studied and known as cortisone reductase 11 beta-Hydroxysteroid dehydrogenase type 1 (receptor, 11-beta-HSD1: PDB-2ILT).
dc.description.sponsorshipPrincess Nourah bint Abdulrahman University [RGP-1438-0010]; Sinop University [MMF-1901.14-01]; Sinop University
dc.description.sponsorshipThis work was funded by the Deanship of Scientific Research at Princess Nourah bint Abdulrahman University through the Research Group Program (Grant No. RGP-1438-0010). Additionally, this study was financially supported by Sinop University with the project number of MMF-1901.14-01. The author gratefully acknowledges the support of Sinop University, the presidency of project management office.
dc.identifier.doi10.1016/j.jpcs.2019.109091
dc.identifier.issn0022-3697
dc.identifier.issn1879-2553
dc.identifier.scopus2-s2.0-85068765906
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.jpcs.2019.109091
dc.identifier.urihttps://hdl.handle.net/11486/6481
dc.identifier.volume135
dc.identifier.wosWOS:000488419800017
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherPergamon-Elsevier Science Ltd
dc.relation.ispartofJournal of Physics and Chemistry of Solids
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_WOS_20250323
dc.subjectAdamantane derivative
dc.subjectVibrational spectroscopy
dc.subjectDensity functional theory
dc.subjectM06-class functional method
dc.titleTheoretical and experimental spectroscopic studies, XPS analysis, dimer interaction energies and molecular docking study of 5-(adamantan-1-yl)-N-methyl-1,3,4-thiadiazol-2-amine
dc.typeArticle

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