Synthesis, X-ray structure, antimicrobial activity, DFT and molecular docking studies of N-(thiophen-2-ylmethyl)thiophene-2-carboxamide

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dc.authoridCAKMAK, Sukriye/0000-0002-2221-0098
dc.authoridVeyisoglu, Aysel/0000-0002-1406-5513
dc.authoriduzun, serap/0000-0002-2982-8376
dc.authoridERSANLI, CEM CUNEYT/0000-0002-8113-5091
dc.authoridYAKAN, HASAN/0000-0002-4428-4696
dc.contributor.authorCakmak, Sukriye
dc.contributor.authorDemircioglu, Zeynep
dc.contributor.authorUzun, Serap
dc.contributor.authorVeyisoglu, Aysel
dc.contributor.authorYakan, Hasan
dc.contributor.authorErsanli, Cem Cuneyt
dc.date.accessioned2025-03-23T19:32:12Z
dc.date.available2025-03-23T19:32:12Z
dc.date.issued2022
dc.departmentSinop Üniversitesi
dc.description.abstractIn the present study, N-(thiophen-2-ylmethyl)thiophene-2-carboxamide, C10H9-NOS2, (I), was obtained by the reaction of thiophene-2-carbonyl chloride and thiophen-2-ylmethanamine. Characterization of (I) was carried out using X-ray diffraction, spectroscopic techniques and elemental analyses. The DFT/B3LYP/ 6-311++G(d,p) theoretical level was successfully applied to calculate the optimized geometry and the local and global chemical activity parameters. The results obtained show good agreement between the experimental and theoretical geometrical parameters. The local and global chemical activity parameters were examined to determine the electrophilic and nucleophilic sites in (I). The natural bond orbital (NBO) analysis of (I) gives an efficient methodology for investigating the inter- and intramolecular bonding, as well as giving a convenient basis for investigating charge transfer or conjugative interactions in molecular systems. Also, the antimicrobial activity of (I) was investigated against eight microorganisms using the microdilution method and it is found to have an effective antibacterial activity. In addition, molecular docking studies were calculated in order to understand the nature of the binding of (I) with a lung cancer protein (PDB entry 1x2j).
dc.description.sponsorshipSinop University [SHMYO-BAP 1901-17-25]
dc.description.sponsorshipFunding for this research was provided by: Sinop University (grant No. SHMYO-BAP 1901-17-25).
dc.identifier.doi10.1107/S2053229622006283
dc.identifier.endpage+
dc.identifier.issn2053-2296
dc.identifier.pmid35788503
dc.identifier.scopus2-s2.0-85133279555
dc.identifier.scopusqualityN/A
dc.identifier.startpage390
dc.identifier.urihttps://doi.org/10.1107/S2053229622006283
dc.identifier.urihttps://hdl.handle.net/11486/5442
dc.identifier.volume78
dc.identifier.wosWOS:000823688300004
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherInt Union Crystallography
dc.relation.ispartofActa Crystallographica Section C-Structural Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectthiophene-based amide
dc.subjectcrystal structure
dc.subjectantimicrobial activity
dc.subjectmolecular docking
dc.subjectDFT
dc.subjectspectral characterization
dc.subjectXRD
dc.subjectHirshfeld surface
dc.titleSynthesis, X-ray structure, antimicrobial activity, DFT and molecular docking studies of N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
dc.typeArticle

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