Spectral analysis and detailed quantum mechanical investigation of some acetanilide analogues and their self-assemblies with graphene and fullerene

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dc.authoridMary, Y.Sheena/0000-0002-9082-3670
dc.authoridAl-otaibi, jsmelah/0000-0002-6017-5158
dc.authoridAlmuqren, Aljawhara/0000-0002-4731-9081
dc.authoridThomas, Renjith/0000-0003-0011-633X
dc.contributor.authorAlmuqrin, Aljawhara H.
dc.contributor.authorAl-Otaibi, Jamelah S.
dc.contributor.authorMary, Y. Sheena
dc.contributor.authorThomas, Renjith
dc.contributor.authorKaya, Savas
dc.contributor.authorIsin, Dilara Ozbakir
dc.date.accessioned2024-10-26T18:09:20Z
dc.date.available2024-10-26T18:09:20Z
dc.date.issued2020
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractSpectroscopic analysis and different quantum mechanical studies of four pharmaceutically active compounds phenacetin, p-acetanisidide, 4 '-butoxyacetanilide, and 4 '-(3-chloropropoxy)acetanilide are reported in this manuscript. Simulated IR spectrum of these compounds was compared with experimentally available data, and essential functional group assignments were made. We also report the frontier orbital properties and other derived local energy descriptors which talks about the relative stability and reactivity. Photovoltaic efficiency of the compounds was studied from the simulated electronic spectra. The compound was found to interact with graphene and fullerene, to form molecular self-assembly. These self-assemblies showed tremendous enhancement in various physicochemical properties when compared with its constituents. The nature of the interactions between studied chemical species was discussed with the help of chemical reactivity principles. Biological activity of the compounds was predicted using molecular docking studies. It is interesting to see that on adsorption with a graphene/fullerene surface, all adsorbed complex shows enhancement in the Raman activity giving surface enhanced Raman spectra (SERS). This can be used for the detection of these drugs in a pharmacological or biological sample. Interestingly the graphene/fullerene drug molecular assembly shows enhanced biological activity when compared with individual drug molecules.
dc.description.sponsorshipCenter for Promising Research in Social Research and Women's Studies Deanship of Scientific Research, at Nourah bint Abdulrahman University
dc.description.sponsorshipThe authors would like to thank the Center for Promising Research in Social Research and Women's Studies Deanship of Scientific Research, at Nourah bint Abdulrahman University, for funding this project in 2020.
dc.identifier.doi10.1007/s00894-020-04485-3
dc.identifier.issn1610-2940
dc.identifier.issn0948-5023
dc.identifier.issue9
dc.identifier.pmid32876867
dc.identifier.scopus2-s2.0-85090082031
dc.identifier.scopusqualityQ3
dc.identifier.urihttps://doi.org/10.1007/s00894-020-04485-3
dc.identifier.urihttps://hdl.handle.net/20.500.12418/30067
dc.identifier.volume26
dc.identifier.wosWOS:000568380800001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherSpringer
dc.relation.ispartofJournal of Molecular Modeling
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectDFT
dc.subjectGraphene
dc.subjectFullerene
dc.subjectAcetanilide
dc.subjectMolecular docking
dc.titleSpectral analysis and detailed quantum mechanical investigation of some acetanilide analogues and their self-assemblies with graphene and fullerene
dc.typeArticle

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