Mononuclear and binuclear dioxidomolybdenum(VI) chelates derived from a tridentate ONO donor aroylhydrazone: Spectral, structural, DFT and in silico biological investigations

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dc.authoridE, Manoj/0000-0001-5005-9180
dc.contributor.authorAravindakshan, A. Ambili
dc.contributor.authorMohan, Nithya
dc.contributor.authorKurup, M. R. Prathapachandra
dc.contributor.authorErkan, Sultan
dc.contributor.authorManoj, E.
dc.date.accessioned2024-10-26T18:06:05Z
dc.date.available2024-10-26T18:06:05Z
dc.date.issued2024
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractFour dioxidomolybdenum(VI) complexes, [MoO2(L)]2 & sdot;H2O (1), [MoO2(L)(py)] (2), [MoO2(L)(3-pic)]& sdot;H2O (3) and [MoO2(L)(4-pic)] (4) of a dibasic tridentate ONO donor aroylhydrazone, H2L (where H2L = 3-methoxy-2hydroxybenzaldehyde-2-furoic acid hydrazone) have been synthesized and well characterized. The stoichiometric reaction of aroylhydrazone with MoO2(acac)2 in methanolic medium yielded phenoxobridged binuclear complex 1 whereas monomeric complexes, 2, 3 and 4 were formed as a result of incorporating different monodentate heterocyclic bases. The tridentate aroylhydrazone coordinates to the MoO22+ core through phenolate oxygen, azomethine nitrogen and iminolate oxygen atoms. Single crystal XRD studies established the coordination geometry of mononuclear dioxidomolybdenum(VI) complexes as distorted octahedron. The crystal structures and various solid state interactions were also investigated here. DFT investigations were conducted to explore the reactivity parameters of the studied aroylhydrazone and complexes. Furthermore, molecular docking analyses unveiled the superior putative binding energy of the investigated compounds in contrast to cisplatin. These findings were particularly pronounced in relation to the selected target proteins, which are indicative of their potential efficacy against lung and breast cancer cell lines.
dc.description.sponsorshipCSIR, New Delhi, India [19-12/2010 (i) EU-1 V]
dc.description.sponsorshipAAA acknowledges the CSIR, New Delhi, India for the award of Se-nior Research Fellowship (19-12/2010 (i) EU-1 V dt 8/6/11) . The au-thors are thankful to the Sophisticated Analytical Instrumentation Facility, Cochin University of Science and Technology, Kochi, India for elemental analyses and single crystal X-ray diffraction measurements.
dc.identifier.doi10.1016/j.poly.2024.116998
dc.identifier.issn0277-5387
dc.identifier.issn1873-3719
dc.identifier.scopus2-s2.0-85190890577
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.poly.2024.116998
dc.identifier.urihttps://hdl.handle.net/20.500.12418/29349
dc.identifier.volume256
dc.identifier.wosWOS:001299648100001
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherPergamon-Elsevier Science Ltd
dc.relation.ispartofPolyhedron
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectAroylhydrazone
dc.subjectDioxidomolybdenum(VI) complex
dc.subjectHeterocyclic base
dc.subjectIR spectrum
dc.subjectCrystal structure
dc.subjectDFT
dc.titleMononuclear and binuclear dioxidomolybdenum(VI) chelates derived from a tridentate ONO donor aroylhydrazone: Spectral, structural, DFT and in silico biological investigations
dc.typeArticle

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