2-Methyl-6-(4-aminophenyl)-4,5-dihydro-3(2H)-pyridazinone Synthon for Some New Annelated 1,2,3-Selena/Thiadiazoles and 2H-Diazaphospholes with Anticipated Biological Activity and Quantum Chemical Calculations

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dc.contributor.authorEl-Shamy, Ibrahim E.cs
dc.contributor.authorHleli, Emnacs
dc.contributor.authorEl-Hashash, Maher A.cs
dc.contributor.authorKelnar, Ivancs
dc.contributor.authorAbdellatif, Abdelmohsen Moustafacs
dc.coverage.issue3cs
dc.coverage.volume28cs
dc.date.issued2023-01-28cs
dc.description.abstractA convenient and efficient synthetic protocol for the new selenadiazole. Thiadiazole and diazaphosphole derivatives incorporating a pyridazine moiety originating from 4-(4-aminophenyl)-4-oxobutanoic acid (1) were described. All newly synthesized compounds were evaluated for their antimicrobial activity using the disk diffusion method, and their cytotoxicity was evaluated against brine shrimp lethality bioassay. Using density functional theory (DFT), the frontier molecular orbital (FMO) and molecular electrostatic potential (MEPS) were studied to estimate the chemical reactivity and kinetic stability of each structure. Therefore, global descriptor parameters like electronegativity (chi), chemical hardness (eta), and global softness (sigma) were calculated. Consequently, the attained results were compared with the experimental data of the biological activity of the studied structures.en
dc.formattextcs
dc.format.extent1-17cs
dc.format.mimetypeapplication/pdfcs
dc.identifier.citationMOLECULES. 2023, vol. 28, issue 3, p. 1-17.en
dc.identifier.doi10.3390/molecules28031280cs
dc.identifier.issn1420-3049cs
dc.identifier.orcid0000-0002-4954-5656cs
dc.identifier.other183751cs
dc.identifier.researcheridC-5495-2015cs
dc.identifier.scopus35751774400cs
dc.identifier.urihttp://hdl.handle.net/11012/213582
dc.language.isoencs
dc.publisherMDPIcs
dc.relation.ispartofMOLECULEScs
dc.relation.urihttps://www.mdpi.com/1420-3049/28/3/1280cs
dc.rightsCreative Commons Attribution 4.0 Internationalcs
dc.rights.accessopenAccesscs
dc.rights.sherpahttp://www.sherpa.ac.uk/romeo/issn/1420-3049/cs
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/cs
dc.subjectselenadiazoleen
dc.subjectthiadiazoleen
dc.subjectpyridazinoneen
dc.subjectantimicrobial activityen
dc.subjectcytotoxicityen
dc.subjectDFT calculationsen
dc.title2-Methyl-6-(4-aminophenyl)-4,5-dihydro-3(2H)-pyridazinone Synthon for Some New Annelated 1,2,3-Selena/Thiadiazoles and 2H-Diazaphospholes with Anticipated Biological Activity and Quantum Chemical Calculationsen
dc.type.driverarticleen
dc.type.statusPeer-revieweden
dc.type.versionpublishedVersionen
sync.item.dbidVAV-183751en
sync.item.dbtypeVAVen
sync.item.insts2025.02.03 15:51:23en
sync.item.modts2025.01.17 19:35:12en
thesis.grantorVysoké učení technické v Brně. Středoevropský technologický institut VUT. Pokročilé polymerní materiály a kompozitcs
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