dc.contributor.author | Altowyan, Mezna Saleh | |
dc.contributor.author | Soliman, Saied M. | |
dc.contributor.author | Ismail, Magda M. F. | |
dc.contributor.author | Haukka, Matti | |
dc.contributor.author | Barakat, Assem | |
dc.contributor.author | Ayoup, Mohammed Salah | |
dc.date.accessioned | 2022-09-21T08:36:49Z | |
dc.date.available | 2022-09-21T08:36:49Z | |
dc.date.issued | 2022 | |
dc.identifier.citation | Altowyan, 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.other | CONVID_156580632 | |
dc.identifier.uri | https://jyx.jyu.fi/handle/123456789/83295 | |
dc.description.abstract | Sulphonamide 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.mimetype | application/pdf | |
dc.language.iso | eng | |
dc.publisher | MDPI AG | |
dc.relation.ispartofseries | Crystals | |
dc.rights | CC BY 4.0 | |
dc.subject.other | bioprecursor prodrug | |
dc.subject.other | sulfadiazine | |
dc.subject.other | computational studies | |
dc.subject.other | Hirshfeld | |
dc.title | New Bioprecursor Prodrugs of Sulfadiazine : Synthesis, X-ray Structure and Hirshfeld Analysis | |
dc.type | article | |
dc.identifier.urn | URN:NBN:fi:jyu-202209214636 | |
dc.contributor.laitos | Kemian laitos | fi |
dc.contributor.laitos | Department of Chemistry | en |
dc.contributor.oppiaine | Epäorgaaninen ja analyyttinen kemia | fi |
dc.contributor.oppiaine | Epäorgaaninen kemia | fi |
dc.contributor.oppiaine | Inorganic and Analytical Chemistry | en |
dc.contributor.oppiaine | Inorganic Chemistry | en |
dc.type.uri | http://purl.org/eprint/type/JournalArticle | |
dc.type.coar | http://purl.org/coar/resource_type/c_2df8fbb1 | |
dc.description.reviewstatus | peerReviewed | |
dc.relation.issn | 2073-4352 | |
dc.relation.numberinseries | 8 | |
dc.relation.volume | 12 | |
dc.type.version | publishedVersion | |
dc.rights.copyright | © 2022 by the authors. Licensee MDPI, Basel, Switzerland. | |
dc.rights.accesslevel | openAccess | fi |
dc.subject.yso | lääkeaineet | |
dc.subject.yso | aihiolääkkeet | |
dc.subject.yso | kemiallinen synteesi | |
dc.subject.yso | antimikrobiset yhdisteet | |
dc.subject.yso | röntgenkristallografia | |
dc.subject.yso | antibiootit | |
dc.format.content | fulltext | |
jyx.subject.uri | http://www.yso.fi/onto/yso/p1707 | |
jyx.subject.uri | http://www.yso.fi/onto/yso/p21824 | |
jyx.subject.uri | http://www.yso.fi/onto/yso/p8468 | |
jyx.subject.uri | http://www.yso.fi/onto/yso/p21949 | |
jyx.subject.uri | http://www.yso.fi/onto/yso/p29058 | |
jyx.subject.uri | http://www.yso.fi/onto/yso/p10820 | |
dc.rights.url | https://creativecommons.org/licenses/by/4.0/ | |
dc.relation.doi | 10.3390/cryst12081016 | |
jyx.fundinginformation | Princess Nourah bint Abdulrahman University Researchers Supporting Project number (PNURSP2022R86), Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia. | |
dc.type.okm | A1 | |