Unlocking the potential of Allium dictyoprasum CA Meyer ex Kunth: quantum chemical insights into radical scavenging, chemical composition, phenolic content, and antimicrobial activity

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dc.authoridTEGIN, IBRAHIM/0000-0002-5661-7195
dc.authoridYabalak, Erdal/0000-0002-4009-4174
dc.contributor.authorTegin, Ibrahim
dc.contributor.authorYabalak, Erdal
dc.contributor.authorHallac, Bulent
dc.contributor.authorSabanci, Nazmiye
dc.contributor.authorFidan, Mehmet
dc.contributor.authorSadik, Betul
dc.date.accessioned2024-12-24T19:28:12Z
dc.date.available2024-12-24T19:28:12Z
dc.date.issued2024
dc.departmentSiirt Üniversitesi
dc.description.abstractAllium dictyoprasum C.A. Meyer ex Kunth (A. dictyoprasum) underwent comprehensive analysis, encompassing quantum chemical computations to assess its radical scavenging potential, chemical and elemental composition, total phenolic content, and antimicrobial activity. Experimental and theoretical investigations focused on elucidating the radical scavenging properties of polyhydroxy phenolic compounds present in the plant. Quantum chemical calculations were employed to evaluate the antioxidants employed to evaluate selected polyhydroxy phenolic molecules including flavonoids, hydrocinnamic acid derivatives, and hydroxybenzoic acid derivatives from natural sources. Thermochemical parameters of these compounds were calculated by the B3LYP/6-311 G++(d,p) level in both gas and solvent phases to elucidate the radical scavenging mechanism including hydrogen atom transfer (HAT), single electron transfer followed by proton transfer (SET-PT) and sequential proton loss electron transfer (SPLET). Analysis of A. dictyoprasum extracts obtained via various extraction methods revealed the presence of several major compounds, including dimethyl trisulfide, 3,5-Dihydroxy-6-methyl-2,3-dihydro-4 H-pyran-4-one, 2-Methoxy-4-vinylphenol, Dimethyl phthalate, Methyl palmitate, Methyl oleate, Methyl stearate, (9Z)-9-Octadecenamide. Notably, Malic acid and Quinic acid were identified as major compounds, with concentrations of 43.31 and 17.47 mg kg(-1) extract, respectively, based on LC-MS/MS analysis. The total phenolic content of the extract was measured as 17.83 mg gallic acid/mL, while its free radical scavenging activity was 80.89% per mg/mL. Elemental analysis revealed significant levels of Mg, K, Na, Fe, and P, with minor concentrations of elements such as Ti, Tl, B, and Be. Furthermore, A. dictyoprasum exhibited notable antibacterial activity against various bacteria strains, surpassing the efficacy of some commercial antibiotics. HIGHLIGHTS Quantum chemical calculations of radical scavenging analysis were performed. Thermochemical parameters were calculated by the B3LYP/6-311 G++(d,p) level. Radical scavenging mechanism was evaluated based on HAT, SET-PT and SPLET. Chemical composition of Allium dictyoprasum C.A. Meyer ex Kunth was determined. A. dictyoprasum has a greater antibacterial effects than some commercial antibiotics.
dc.description.sponsorshipResearch Fund of Siirt University in Turkiye [2015-SIdot;UFEB-33]
dc.description.sponsorshipThis work was supported by the Research Fund of Siirt University in Turkiye with Project Number: 2015-S & Idot;UFEB-33. The numerical calculations reported in this paper were fully/partially performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources).
dc.identifier.doi10.1080/09603123.2024.2382304
dc.identifier.issn0960-3123
dc.identifier.issn1369-1619
dc.identifier.pmid39037127
dc.identifier.scopus2-s2.0-85199274884
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1080/09603123.2024.2382304
dc.identifier.urihttps://hdl.handle.net/20.500.12604/6956
dc.identifier.wosWOS:001274168400001
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherTaylor & Francis Ltd
dc.relation.ispartofInternational Journal of Environmental Health Research
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_20241222
dc.subjectAllium dictyoprasum
dc.subjectDFT
dc.subjectelemental analysis
dc.subjectphenolic compounds
dc.subjectsubcritical water extraction
dc.titleUnlocking the potential of Allium dictyoprasum CA Meyer ex Kunth: quantum chemical insights into radical scavenging, chemical composition, phenolic content, and antimicrobial activity
dc.typeArticle

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