Synthesis, inhibition properties against xanthine oxidase and molecular docking studies of dimethyl N-benzyl-1H-1,2,3-triazole-4,5-dicarboxylate and (N-benzyl-1H-1,2,3-triazole-4,5-diyl)dimethanol derivatives

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dc.authoridAl-Khafaji, Khattab/0000-0002-2165-9256
dc.authoridAteş, Burhan/0000-0001-6080-229X
dc.authoridTASKIN TOK, Tugba/0000-0002-0064-8400
dc.authoridAl-Khafaji, Khattab/0000-0002-2165-9256
dc.authorwosidAl-Khafaji, Khattab/AAU-4146-2020
dc.authorwosidAteş, Burhan/AAA-3730-2021
dc.authorwosidNOMA, SAMIR/ABH-1773-2021
dc.authorwosidTASKIN TOK, Tugba/A-8885-2016
dc.authorwosidAl-Khafaji, Khattab/HPG-4151-2023
dc.contributor.authorYagiz, Guler
dc.contributor.authorNoma, Samir Abbas Ali
dc.contributor.authorAltundas, Aliye
dc.contributor.authorAl-khafaji, Khattab
dc.contributor.authorTaskin-Tok, Tugba
dc.contributor.authorAtes, Burhan
dc.date.accessioned2024-08-04T20:49:14Z
dc.date.available2024-08-04T20:49:14Z
dc.date.issued2021
dc.departmentİnönü Üniversitesien_US
dc.description.abstractThis study focused on synthesis various dimethyl N-benzyl-1H-1,2,3-triazole-4,5-dicarboxylate and (N-benzyl-1H-1,2,3-triazole-4,5-diyl)dimethanol derivatives under the conditions of green chemistry without the use of solvent and catalysts. Their inhibition properties were also investigated on xanthine oxidase (XO) activity. All dimethanol and dicarboxylate derivatives exhibited significant inhibition activities with IC50 values ranging from 0.71 to 2.25 mu M. Especially, (1-(3-bromobenzyl)-1H-1,2,3-triazole-4,5-diyl)dimethanol (5c) and dimethyl 1-(4-chlorobenzyl)-1H-1,2,3-triazole-4,5-dicarboxylate (6 g) compounds were found to be the most promising derivatives on the XO enzyme inhibition with IC50 values 0.71 and 0.73 mu M, respectively. Moreover, the double docking procedure was to evaluate compound modes of inhibition and their interactions with the protein (XO) at atomic level. Surprisingly, the docking results showed a good correlation with IC50 [correlation coefficient (R-2 = 0.7455)]. Also, the docking results exhibited that the 5c, 6f and 6 g have lowest docking scores -4.790,-4.755, and -4.730, respectively. These data were in agreement with the IC50 values. These results give promising beginning stages to assist in the improvement of novel and powerful inhibitor against XO.en_US
dc.identifier.doi10.1016/j.bioorg.2021.104654
dc.identifier.issn0045-2068
dc.identifier.issn1090-2120
dc.identifier.pmid33493930en_US
dc.identifier.scopus2-s2.0-85099708677en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.urihttps://doi.org/10.1016/j.bioorg.2021.104654
dc.identifier.urihttps://hdl.handle.net/11616/99720
dc.identifier.volume108en_US
dc.identifier.wosWOS:000624554900003en_US
dc.identifier.wosqualityQ1en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherAcademic Press Inc Elsevier Scienceen_US
dc.relation.ispartofBioorganic Chemistryen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectTriazole derivativesen_US
dc.subjectGreen synthesisen_US
dc.subjectDouble dockingen_US
dc.subjectXanthine oxidaseen_US
dc.subjectEnzyme inhibitionen_US
dc.titleSynthesis, inhibition properties against xanthine oxidase and molecular docking studies of dimethyl N-benzyl-1H-1,2,3-triazole-4,5-dicarboxylate and (N-benzyl-1H-1,2,3-triazole-4,5-diyl)dimethanol derivativesen_US
dc.typeArticleen_US

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