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dc.contributor.authorAltowyan, Mezna Saleh
dc.contributor.authorSoliman, Saied M.
dc.contributor.authorIsmail, Magda M. F.
dc.contributor.authorHaukka, Matti
dc.contributor.authorBarakat, Assem
dc.contributor.authorAyoup, Mohammed Salah
dc.date.accessioned2022-09-21T08:36:49Z
dc.date.available2022-09-21T08:36:49Z
dc.date.issued2022
dc.identifier.citationAltowyan, M. S., Soliman, S. M., Ismail, M. M. F., Haukka, M., Barakat, A., & Ayoup, M. S. (2022). New Bioprecursor Prodrugs of Sulfadiazine : Synthesis, X-ray Structure and Hirshfeld Analysis. <i>Crystals</i>, <i>12</i>(8), Article 1016. <a href="https://doi.org/10.3390/cryst12081016" target="_blank">https://doi.org/10.3390/cryst12081016</a>
dc.identifier.otherCONVID_156580632
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/83295
dc.description.abstractSulphonamide motif is found extensively in numerous chemotherapeutic drug candidates, it acts by stopping the production of folate inside the bacterial cell. Current research has established the synthesis and characterization of new bioprecursor prodrugs of sulfadiazine. The first prodrug, 3, was synthesized via the coupling of diazonium salt of sulfadiazine with ethyl acetoacetate in AcONa at 0 °C. The second prodrug, sulfadiazine-pyrazole, 5, was furnished via cyclocondensation of the hydrazono derivative, 3, and 2-pyridyl hydrazine, 4. The generated data from the X-ray analysis is interpreted and refined to obtain the crystal structure of the target compound, 5. Density functional theory (DFT) method was used to calculate the optimized geometrical parameters, electronic state (HOMO–LUMO), and the electronic properties. Moreover, Hirshfeld analysis revealed that the most important contributions to the crystal packing of the prodrug 5 are H···H, O···H and H···C contacts.en
dc.format.mimetypeapplication/pdf
dc.language.isoeng
dc.publisherMDPI AG
dc.relation.ispartofseriesCrystals
dc.rightsCC BY 4.0
dc.subject.otherbioprecursor prodrug
dc.subject.othersulfadiazine
dc.subject.othercomputational studies
dc.subject.otherHirshfeld
dc.titleNew Bioprecursor Prodrugs of Sulfadiazine : Synthesis, X-ray Structure and Hirshfeld Analysis
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-202209214636
dc.contributor.laitosKemian laitosfi
dc.contributor.laitosDepartment of Chemistryen
dc.contributor.oppiaineEpäorgaaninen ja analyyttinen kemiafi
dc.contributor.oppiaineEpäorgaaninen kemiafi
dc.contributor.oppiaineInorganic and Analytical Chemistryen
dc.contributor.oppiaineInorganic Chemistryen
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.type.coarhttp://purl.org/coar/resource_type/c_2df8fbb1
dc.description.reviewstatuspeerReviewed
dc.relation.issn2073-4352
dc.relation.numberinseries8
dc.relation.volume12
dc.type.versionpublishedVersion
dc.rights.copyright© 2022 by the authors. Licensee MDPI, Basel, Switzerland.
dc.rights.accesslevelopenAccessfi
dc.subject.ysolääkeaineet
dc.subject.ysoaihiolääkkeet
dc.subject.ysokemiallinen synteesi
dc.subject.ysoantimikrobiset yhdisteet
dc.subject.ysoröntgenkristallografia
dc.subject.ysoantibiootit
dc.format.contentfulltext
jyx.subject.urihttp://www.yso.fi/onto/yso/p1707
jyx.subject.urihttp://www.yso.fi/onto/yso/p21824
jyx.subject.urihttp://www.yso.fi/onto/yso/p8468
jyx.subject.urihttp://www.yso.fi/onto/yso/p21949
jyx.subject.urihttp://www.yso.fi/onto/yso/p29058
jyx.subject.urihttp://www.yso.fi/onto/yso/p10820
dc.rights.urlhttps://creativecommons.org/licenses/by/4.0/
dc.relation.doi10.3390/cryst12081016
jyx.fundinginformationPrincess Nourah bint Abdulrahman University Researchers Supporting Project number (PNURSP2022R86), Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia.
dc.type.okmA1


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