Morphology studies, optic proprieties, hirschfeld electrostatic potential mapping, docking molecular anti-inflammatory, and dynamic molecular approaches of hybrid phosphate

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dc.authoridTUZUN, BURAK/0000-0002-0420-2043
dc.contributor.authorRafik, Abdellatif
dc.contributor.authorTuzun, Burak
dc.contributor.authorZouihri, Hafid
dc.contributor.authorPoustforoosh, Alireza
dc.contributor.authorHsissou, Rachid
dc.contributor.authorElhenaey, Ahmed A.
dc.contributor.authorGuedira, Taoufiq
dc.date.accessioned2025-05-04T16:47:10Z
dc.date.available2025-05-04T16:47:10Z
dc.date.issued2024
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractThe above current study intends to identify new prospects for developing viable epilepsy treatments. To attain this purpose, the created P-carboxylammonium di-hydrogen monohydrate called (I). The research reveals the existence of both intermolecular (O-H & ctdot;O) as well as N-H & ctdot;O intramolecular hydrogen bonding in crystal packing patterns. As the fingerprint plots illustrate the different sorts of interactions and the hybrid system's relative abundance of each, However, the molecular docking results clearly demonstrate five typical hydrogen bonds, with the best binding posture of -4.757 kcal/mol for Lys244, Val272, Arg241, and Glu273 proteins when docked with (I) ligand. As a result, we may deduce that if the (I) ligand is a pharmaceutical used to treat epilepsy, it will probably be more potent than the conventional medication. As a result, (I) was simulated using molecular dynamics (MD) and is proposed as a viable therapeutic target for antiepileptic therapy. Reduced Density Gradient (RDG) analysis, highlighted the presence of significant non-covalent interactions (NCI) that contribute to the stability and structural integrity of the compound, emphasizing the importance of these interactions in the context of its potential applications, particularly in drug design and molecular interactions. Finally, the ELF and LOL analyses collectively enhance the understanding of the electronic structure of compound I, revealing critical information about electron distribution, localization, and the nature of interactions within the molecular framework. These insights are essential for predicting the compound's reactivity and potential applications in fields such as pharmaceuticals and materials science.
dc.description.sponsorshipScientific Research Project Fund of Sivas Cumhuriyet University (CUBAP) [RGD-020]
dc.description.sponsorshipThis work was supported by the Scientific Research Project Fund of Sivas Cumhuriyet University (CUBAP) under the project number RGD-020.
dc.identifier.doi10.1016/j.jics.2024.101419
dc.identifier.issn0019-4522
dc.identifier.issue11
dc.identifier.scopus2-s2.0-85207754112
dc.identifier.scopusqualityQ3
dc.identifier.urihttps://doi.org/10.1016/j.jics.2024.101419
dc.identifier.urihttps://hdl.handle.net/20.500.12418/35509
dc.identifier.volume101
dc.identifier.wosWOS:001349267300001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of the Indian Chemical Society
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250504
dc.subjectHybrid phosphate
dc.subjectMorphology
dc.subjectMolecular dynamic
dc.subjectNon-covalent interactions
dc.subjectELF
dc.titleMorphology studies, optic proprieties, hirschfeld electrostatic potential mapping, docking molecular anti-inflammatory, and dynamic molecular approaches of hybrid phosphate
dc.typeArticle

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