QSPR Analysis of Some Drug Candidates Investigated for COVID-19 via New Topological Coindices

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dc.authoridEryasar, Elif/0000-0002-9852-6662
dc.authoridozturk sozen, esra/0000-0002-2632-2193
dc.contributor.authorSozen, Esra Ozturk
dc.contributor.authorEryasar, Elif
dc.date.accessioned2025-03-23T19:35:08Z
dc.date.available2025-03-23T19:35:08Z
dc.date.issued2024
dc.departmentSinop Üniversitesi
dc.description.abstractThe COVID-19 outbreak has appeared as a matchless global threat against all humanity. Even the most developed countries have been shocked by the adversities of the COVID-19 pandemic affecting social life, especially human health. All over the world, researchers still have been studying to develop new medicines the combat outbreak. A topological index can be thought of as the conversion of a chemical structure to a real number. Topological indices are often used to provide information about the physicochemical properties and biological properties of molecules. Topological coindices are the numeric values, obtained by the complement graph of a molecular structure, which is used in Quantitative Structure Property/Activity Relationship (QSPR/QSAR) studies to evaluate the physicochemical and biological properties of compounds. In this study, we construct some new topological coindices and define the concept of CoNM-polynomial. Owing to these polynomials we pass the difficulty of calculating the topological coindices. The computing process is done for the molecular graph structure of fixed analogs of Lopinavir, Favipiravir and Ritonavir. Afterward, obtained values are evaluated in QSPR modeling via linear and quadratic regression analysis to examine some physicochemical properties of the analog medicines such as enthalpy of vaporization (E), flash point (FP), molar refractivity (MR), polarizability (P), surface tension (T), molar volume (MV).
dc.identifier.doi10.1080/10406638.2023.2191974
dc.identifier.endpage1308
dc.identifier.issn1040-6638
dc.identifier.issn1563-5333
dc.identifier.issue2
dc.identifier.scopus2-s2.0-85151086635
dc.identifier.scopusqualityQ2
dc.identifier.startpage1291
dc.identifier.urihttps://doi.org/10.1080/10406638.2023.2191974
dc.identifier.urihttps://hdl.handle.net/11486/5788
dc.identifier.volume44
dc.identifier.wosWOS:000959338300001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherTaylor & Francis Ltd
dc.relation.ispartofPolycyclic Aromatic Compounds
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectComplement of a graph
dc.subjectCoNM-polynomial
dc.subjecttopo-logical coindices
dc.subjectmolecular graph
dc.subjectQSPR analysis
dc.titleQSPR Analysis of Some Drug Candidates Investigated for COVID-19 via New Topological Coindices
dc.typeArticle

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