Szeged-like topological descriptors and COM-polynomials for graphs of some Alzheimer's agents

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dc.authoridCAKMAK, Sukriye/0000-0002-2221-0098
dc.authoridozturk sozen, esra/0000-0002-2632-2193
dc.authoridEryasar, Elif/0000-0002-9852-6662
dc.contributor.authorSozen, Esra Oztuerk
dc.contributor.authorEryasar, Elif
dc.contributor.authorCakmak, Suekriye
dc.date.accessioned2025-03-23T19:35:38Z
dc.date.available2025-03-23T19:35:38Z
dc.date.issued2024
dc.departmentSinop Üniversitesi
dc.description.abstractIn this study, we define Szeged-like topological coindices in which formulas are constructed by a complement of a given graph. We introduce two new co-polynomials of two variables, denoted by SMP(x,y) and SMPe(x,y) briefly, to compute modifications and edge versions of these molecular descriptors. In order to the perform the effect of the topological descriptors, firstly we obtain the graph structures of five novel diamide derivatives which are considered potential agents for Alzheimer's disease. After completing the computation process of each index from some modifications of the polynomials mentioned above, we correlate the coindices values with the pMIC values of the compounds against three Gram-negative bacteria E. coli, P. aeruginosa, K. pneumoniae, and three Gram-positive bacteria E. faecalis, B. cereus, S. aeurus to predict the bioactivity properties. As a result of the QSAR analysis, we get good correlations among the bioactivity data and topologic values which shows the effectiveness of our newly created coindices. Also we give mathematical equations giving the best approach to predict the relation between the topological coindices and bioactivity properties obtained by exponential regression analysis. [GRAPHICS] .
dc.description.sponsorshipSinop oeniversitesi; Sinop University, Turkey
dc.description.sponsorshipThe authors acknowledge Sinop University, Turkey.
dc.identifier.doi10.1080/00268976.2024.2305853
dc.identifier.issn0026-8976
dc.identifier.issn1362-3028
dc.identifier.issue14
dc.identifier.scopus2-s2.0-85183028792
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1080/00268976.2024.2305853
dc.identifier.urihttps://hdl.handle.net/11486/5886
dc.identifier.volume122
dc.identifier.wosWOS:001150144500001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherTaylor & Francis Ltd
dc.relation.ispartofMolecular Physics
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectSzeged-like indices
dc.subjectSMP polynomial
dc.subjectSMPe polynomial
dc.subjectQSAR analysis
dc.subjectAlzheimer's disease
dc.titleSzeged-like topological descriptors and COM-polynomials for graphs of some Alzheimer's agents
dc.typeArticle

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