Synthesis, spectroscopic characterization, DFT calculations, and molecular docking studies of new unsymmetric bishydrazone derivatives

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dc.authoridErcag, Ayse/0000-0003-0578-5698
dc.authoridKAYA, Yeliz/0000-0001-5606-8088
dc.contributor.authorKaya, Yeliz
dc.contributor.authorErcag, Ayse
dc.contributor.authorSerdaroglu, Goncagul
dc.contributor.authorKaya, Savas
dc.contributor.authorGrillo, Igor Barden
dc.contributor.authorRocha, Gerd Bruno
dc.date.accessioned2024-10-26T18:08:08Z
dc.date.available2024-10-26T18:08:08Z
dc.date.issued2021
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractThree new unsymmetric isatin bishydrazone compounds; Comp. I, II, III, were synthesized by the condensation of 3,5-dichloro-salicylaldehyde, 3-bromo-5-chloro-salicylaldehyde, and 3,5-dibromo-salicylaldehyde with isatin monohydrazone, respectively. The synthesized compounds were characterized by elemental analysis, H-1-NMR, FT-IR, UV-Vis spectroscopy, and mass spectrometry technique. For studied molecules, chemical parameters like frontier orbital energies, energy gap, electronegativity, chemical potential, chemical hardness, softness, electrophilicity, nucleophilicity, electrodonating power, electroaccepting power, polarizability, and dipole moment were calculated and discussed. Investigating the validity of well-known electronic structure principles like Maximum Hardness, Minimum Polarizability, and Minimum Electrophilicity Principles in the study, it was determined which compound is more stable compared to others. In recent days, a new software having PRIMorDIA name was developed to explore reactivity and electronic structure in large biomolecules by some of the authors of this paper. Molecular docking studies for these newly synthesized molecules were performed using PRIMorDIA software. Considering the intramolecular interactions, NBO analyzes of three bishydrazone derivatives were conducted to evaluate the chemical behavior. (C) 2021 Elsevier B.V. All rights reserved.
dc.description.sponsorshipScientific Research Projects Coordination Unit of Istanbul University-Cerrahpasa [17830]
dc.description.sponsorshipThis work was supported by the Scientific Research Projects Coordination Unit of Istanbul University-Cerrahpasa [Grant No. 17830].
dc.identifier.doi10.1016/j.molstruc.2021.131224
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85112486588
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2021.131224
dc.identifier.urihttps://hdl.handle.net/20.500.12418/29830
dc.identifier.volume1244
dc.identifier.wosWOS:000702875600004
dc.identifier.wosqualityQ3
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.subjectIsatin bishydrazones
dc.subjectDFT
dc.subjectPRIMorDIA
dc.subjectChemical reactivity
dc.subjectElectronic structure principles
dc.titleSynthesis, spectroscopic characterization, DFT calculations, and molecular docking studies of new unsymmetric bishydrazone derivatives
dc.typeArticle

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