A comprehensive DFT study on organosilicon-derived fungicide flusilazole and its germanium analogue: A computational approach to Si/ Ge bioisosterism

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dc.contributor.authorSerin, Suemeyya
dc.date.accessioned2024-08-04T20:53:27Z
dc.date.available2024-08-04T20:53:27Z
dc.date.issued2023
dc.departmentİnönü Üniversitesien_US
dc.description.abstractBioisosterism, a specific molecular alteration processing, is an effective approach used in agrochemical devel-opment studies as well as in pharmaceutical sciences. Analyzing some parameters such as size, volume, charge, aqueous/lipid solubility, polarizability, degree of hybridization, intra-and intermolecular interactions, which may be caused by bioisosteric changes, by using quantum chemical methods, provides speed and different perspectives to the studies. Towards this end, this study approached the Si/Ge bioisosterism from a computa-tional perspective by performing DFT-based calculations on flusilazole, a widely used fungicide, and its germanium analogue. The reflections of the replacement of silicon with germanium in the structure of flusilazole on the structural parameters, frontier molecular orbital energies, quantum chemical descriptors and electrostatic surface properties were examined. Additionally, FT-IR spectra of the aforementioned molecules were visualized and investigated in detail. Natural bond orbital analyzes were also performed to determine the intermolecular interactions and their corresponding stabilization energies. Besides, 1-octanol/water partition coefficients (log-Pow), the quantitative identifier of lipophilicity, were calculated. It was determined that both molecules could exhibit similar lipophilic character with a difference of 0.09 logarithmic units in logPow value.en_US
dc.identifier.doi10.1016/j.jics.2023.100939
dc.identifier.issn0019-4522
dc.identifier.issue3en_US
dc.identifier.scopus2-s2.0-85148721713en_US
dc.identifier.scopusqualityQ4en_US
dc.identifier.urihttps://doi.org/10.1016/j.jics.2023.100939
dc.identifier.urihttps://hdl.handle.net/11616/101188
dc.identifier.volume100en_US
dc.identifier.wosWOS:000944331900001en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofJournal of The Indian Chemical Societyen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectOrganosiliconen_US
dc.subjectGermaniumen_US
dc.subjectBioisosterismen_US
dc.subjectDFTen_US
dc.subjectNBOen_US
dc.subjectPartition coefficienten_US
dc.titleA comprehensive DFT study on organosilicon-derived fungicide flusilazole and its germanium analogue: A computational approach to Si/ Ge bioisosterismen_US
dc.typeArticleen_US

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