Synthesis, crystal structure, DFT, Hirshfeld surface analysis, energy frameworks and in-silico drug-targeting PFKFB3 kinase of novel triazolequinoxalin derivative (TZQ) as a therapeutic strategy against cancer

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dc.authorid0000-0002-1262-2996en_US
dc.contributor.authorAbad, Nadeem
dc.contributor.authorAl-Ostoot, Fares Hezam
dc.contributor.authorAshraf, Sajda
dc.contributor.authorChkirate, Karim
dc.contributor.authorAljohani, Majed S.
dc.contributor.authorBuhlak, Shafeek
dc.date.accessioned2024-05-22T11:24:01Z
dc.date.available2024-05-22T11:24:01Z
dc.date.issued2023en_US
dc.departmentBAİBÜ, Fen Edebiyat Fakültesi, Kimya Bölümüen_US
dc.descriptionNadeem Abad and Fares Hezam Al-Ostoot are thankful to the government of Yemen and Al-Baydha University, Yemen. LVM thanks the Hercules Foundation for supporting the purchase of the diffractometer through project AKUL/09/0035.en_US
dc.description.abstractOverall, drug design is a dynamic and evolving field, with researchers constantly working to improve their understanding of molecular interactions, develop new computational methods, and explore innovative techniques for creating effective and safe medications. The process can involve steps such as the identification of targets, the discovery of lead compounds, lead optimization, preliminary testing, human trials, regulatory approval and finally post-marketing surveillance, all aimed at bringing a new drug from concept to market. In this article, the synthesis of the novel triazolequinoxalin (TZQ) 1-((1-hexyl-1H-1,2,3-triazol-5-yl)methyl)-3-phenylquinoxalin-2(1H)one (4) is reported. The structure has been identified with a variety of spectroscopic methods (1H, 13C NMR, and LC-MS) and finally, the structure has been determined by X-ray diffraction (XRD) studies. The TZQ molecule has crystallized in the monoclinic space C2/c group with unit cell dimensions a = 41.201(2) angstrom, b = 10.6339(6) angstrom, c = 9.4997(4) angstrom, beta = 93.904(4). The crystal structure is stabilized by intermolecular interactions (N-H MIDLINE HORIZONTAL ELLIPSIS O and N-H ... Cg) occurring within the molecule. The presence of these intermolecular interactions is evaluated through analysis of Hirshfeld surfaces (HS) and two-dimensional (2D) chemical fingerprints map. Additionally, energy frameworks were employed to identify the prevailing interaction energy influencing the molecular arrangement. Density Functional Theory (DFT) calculations were computed toen_US
dc.description.sponsorshipGovernment of Yemen and Al-Baydha University, Yemen; Hercules Foundation [AKUL/09/0035]en_US
dc.identifier.citationAbad, N., Al-Ostoot, F. H., Ashraf, S., Chkirate, K., Aljohani, M. S., Alharbi, H. Y., ... & Ramli, Y. (2023). Synthesis, crystal structure, DFT, Hirshfeld surface analysis, energy frameworks and in-Silico drug-targeting PFKFB3 kinase of novel triazolequinoxalin derivative (TZQ) as a therapeutic Strategy against cancer. Heliyon, 9(11).en_US
dc.identifier.doi10.1016/j.heliyon.2023.e21312
dc.identifier.endpage13en_US
dc.identifier.issn2405-8440
dc.identifier.issue11en_US
dc.identifier.pmid37920528en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.startpage1en_US
dc.identifier.urihttp://dx.doi.org/10.1016/j.heliyon.2023.e21312
dc.identifier.urihttps://hdl.handle.net/20.500.12491/12146
dc.identifier.volume9en_US
dc.identifier.wosWOS:001110479300001en_US
dc.identifier.wosqualityQ1en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.institutionauthorBuhlak, Shafeek
dc.language.isoenen_US
dc.publisherElsevier Sci LTDen_US
dc.relation.ispartofHeliyonen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - İdari Personel ve Öğrencien_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectTriazolequinoxalinen_US
dc.subjectEnergy Frameworken_US
dc.subjectHirshfeld Surfaceen_US
dc.subjectAnti-Cancer Docking Studiesen_US
dc.subjectHopeen_US
dc.titleSynthesis, crystal structure, DFT, Hirshfeld surface analysis, energy frameworks and in-silico drug-targeting PFKFB3 kinase of novel triazolequinoxalin derivative (TZQ) as a therapeutic strategy against canceren_US
dc.typeArticleen_US

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