Synthesis, structural studies, Hirshfeld surface analysis, and molecular docking studies of a thiophene-based Schiff base compound

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dc.authoridAzam, Mohammad/0000-0002-4274-2796
dc.authoridDege, Necmi/0000-0003-0660-4721
dc.authorid, Taskin/0000-0003-2639-9278
dc.contributor.authorKansiz, Sevgi
dc.contributor.authorAzam, Mohammad
dc.contributor.authorBasili, Taskin
dc.contributor.authorMeral, Seher
dc.contributor.authorAktas, Feyzi Alkim
dc.contributor.authorYesilbag, Semanur
dc.contributor.authorMin, Kim
dc.date.accessioned2025-03-23T19:39:22Z
dc.date.available2025-03-23T19:39:22Z
dc.date.issued2022
dc.departmentSinop Üniversitesi
dc.description.abstractA novel nitrothiophene derivative, (( Z )- N -(4-nitrophenyl)-1-(5-nitrothiophen-2-yl)ethan-1-imine, NNPEI, was synthesized by a condensation reaction and characterized by FT-IR, UV-Vis., 1 H-NMR and 13 C-NMR spectroscopy, and single-crystal X-ray crystallography. The structure was further confirmed by theoretical studies using the DFT/B3LYP method with LanL2Z basis set. The experimental results agree well with the findings of theoretical studies. The chemical reactivity and kinetic stability of molecular compounds are determined using the molecular frontier orbitals, HOMO and LUMO. Hirshfeld surface analysis was used to measure different interactions, revealing that the main contributions to the crystal packing come from the interactions O ...H/H ...O (42%), C ...H/H ...C (9.5%), H ...H (8.9%), S ...H/H ...S (7.9%) and N ...H/H ...N (6.3%). Furthermore, molecular docking was used to investigate the binding interactions between MCL1 and NNPEI to choose possible conformation.
dc.description.sponsorshipKing Saud University, Riyadh, Saudi Arabia [RSP-2021/147]
dc.description.sponsorshipThe authors acknowledge financial support through Researchers Supporting Project number (RSP-2021/147) , King Saud University, Riyadh, Saudi Arabia . The numerical calculations reported in this paper were partially performed at TUBITAK ULAKBIM, High Perfor-mance and Grid Computing Center (TRUBA resources) .
dc.identifier.doi10.1016/j.molstruc.2022.133477
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85131827913
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2022.133477
dc.identifier.urihttps://hdl.handle.net/11486/6330
dc.identifier.volume1265
dc.identifier.wosWOS:000814563400009
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectThiophene derivative
dc.subjectDFT
dc.subjectSingle-crystal structure
dc.subjectHirshfeld surface analysis
dc.subjectMolecular docking
dc.titleSynthesis, structural studies, Hirshfeld surface analysis, and molecular docking studies of a thiophene-based Schiff base compound
dc.typeArticle

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