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Holistic investigation of Cotula cinerea essential oil against diabetes: hypoglycemic activity, enzymatic inhibition, GC-MS characterization, ADMET forecasting, MD simulations, and DFT insights.

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Title: Holistic investigation of Cotula cinerea essential oil against diabetes: hypoglycemic activity, enzymatic inhibition, GC-MS characterization, ADMET forecasting, MD simulations, and DFT insights.
Authors: Boudebia O; Faculty of Exact Sciences, Department of Chemistry, VTRS Laboratory, University of El Oued, B.P.789, 39000, El Oued, Algeria.; Faculty of Biology, Department of Cellular and Molecular Biology, University of El Oued, 39000, El Oued, Algeria., Benamor ML; Faculty of Exact Sciences, Department of Chemistry, VTRS Laboratory, University of El Oued, B.P.789, 39000, El Oued, Algeria.; Faculty of Technology, Department of Process Engineering and Petrochemical, University of El Oued, P.O. Box 789, 39000, El Oued, Algeria., Bourougaa L; Faculty of Exact and Natural Sciences, Department of Matter Sciences, LMCE Laboratory, University of Biskra, BP 145, 707000, Biskra, Algeria., Bekkar Y; Faculty of Exact Sciences, Department of Chemistry, VTRS Laboratory, University of El Oued, B.P.789, 39000, El Oued, Algeria. yahia-bekkar@univ-eloued.dz., Lanez E; Faculty of Exact Sciences, Department of Chemistry, VTRS Laboratory, University of El Oued, B.P.789, 39000, El Oued, Algeria.; Faculty of Biology, Department of Cellular and Molecular Biology, University of El Oued, 39000, El Oued, Algeria., Adaika A; Faculty of Exact Sciences, Department of Chemistry, VTRS Laboratory, University of El Oued, B.P.789, 39000, El Oued, Algeria., Bouraoui R; Faculty of Material Sciences, Department of Chemistry, LCCE Laboratory, University of Batna-1, Batna, Algeria., Nesba K; Faculty of Letters and Languages, Department of English, University of El Oued, 39000, El Oued, Algeria., Chaoua H; Faculty of Exact Sciences, Department of Chemistry, VTRS Laboratory, University of El Oued, B.P.789, 39000, El Oued, Algeria.; Faculty of Biology, Department of Cellular and Molecular Biology, University of El Oued, 39000, El Oued, Algeria., Hachani SE; Faculty of Exact Sciences, Department of Chemistry, VTRS Laboratory, University of El Oued, B.P.789, 39000, El Oued, Algeria.; Faculty of Technology, Department of Process Engineering and Petrochemical, University of El Oued, P.O. Box 789, 39000, El Oued, Algeria., Bechki L; Faculty of Mathematics and Material Sciences, Department of Chemistry, Kasdi Merbah University, 30000, Ouargla, Algeria.; Department of Chemistry, Faculty of Mathematics and Material Sciences, VPRS Laboratory, Kasdi Merbah University, 30000, Ouargla, Algeria., Lanez T; Faculty of Exact Sciences, Department of Chemistry, VTRS Laboratory, University of El Oued, B.P.789, 39000, El Oued, Algeria.
Source: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2025 Sep 15; Vol. 39 (1), pp. 80. Date of Electronic Publication: 2025 Sep 15.
Publication Type: Journal Article
Journal Info: Publisher: Springer Country of Publication: Netherlands NLM ID: 8710425 Publication Model: Electronic Cited Medium: Internet ISSN: 1573-4951 (Electronic) Linking ISSN: 0920654X NLM ISO Abbreviation: J Comput Aided Mol Des Subsets: MEDLINE
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  Data: <searchLink fieldCode="AU" term="%22Boudebia+O%22">Boudebia O</searchLink>; Faculty of Exact Sciences, Department of Chemistry, VTRS Laboratory, University of El Oued, B.P.789, 39000, El Oued, Algeria.; Faculty of Biology, Department of Cellular and Molecular Biology, University of El Oued, 39000, El Oued, Algeria.<br /><searchLink fieldCode="AU" term="%22Benamor+ML%22">Benamor ML</searchLink>; Faculty of Exact Sciences, Department of Chemistry, VTRS Laboratory, University of El Oued, B.P.789, 39000, El Oued, Algeria.; Faculty of Technology, Department of Process Engineering and Petrochemical, University of El Oued, P.O. Box 789, 39000, El Oued, Algeria.<br /><searchLink fieldCode="AU" term="%22Bourougaa+L%22">Bourougaa L</searchLink>; Faculty of Exact and Natural Sciences, Department of Matter Sciences, LMCE Laboratory, University of Biskra, BP 145, 707000, Biskra, Algeria.<br /><searchLink fieldCode="AU" term="%22Bekkar+Y%22">Bekkar Y</searchLink>; Faculty of Exact Sciences, Department of Chemistry, VTRS Laboratory, University of El Oued, B.P.789, 39000, El Oued, Algeria. yahia-bekkar@univ-eloued.dz.<br /><searchLink fieldCode="AU" term="%22Lanez+E%22">Lanez E</searchLink>; Faculty of Exact Sciences, Department of Chemistry, VTRS Laboratory, University of El Oued, B.P.789, 39000, El Oued, Algeria.; Faculty of Biology, Department of Cellular and Molecular Biology, University of El Oued, 39000, El Oued, Algeria.<br /><searchLink fieldCode="AU" term="%22Adaika+A%22">Adaika A</searchLink>; Faculty of Exact Sciences, Department of Chemistry, VTRS Laboratory, University of El Oued, B.P.789, 39000, El Oued, Algeria.<br /><searchLink fieldCode="AU" term="%22Bouraoui+R%22">Bouraoui R</searchLink>; Faculty of Material Sciences, Department of Chemistry, LCCE Laboratory, University of Batna-1, Batna, Algeria.<br /><searchLink fieldCode="AU" term="%22Nesba+K%22">Nesba K</searchLink>; Faculty of Letters and Languages, Department of English, University of El Oued, 39000, El Oued, Algeria.<br /><searchLink fieldCode="AU" term="%22Chaoua+H%22">Chaoua H</searchLink>; Faculty of Exact Sciences, Department of Chemistry, VTRS Laboratory, University of El Oued, B.P.789, 39000, El Oued, Algeria.; Faculty of Biology, Department of Cellular and Molecular Biology, University of El Oued, 39000, El Oued, Algeria.<br /><searchLink fieldCode="AU" term="%22Hachani+SE%22">Hachani SE</searchLink>; Faculty of Exact Sciences, Department of Chemistry, VTRS Laboratory, University of El Oued, B.P.789, 39000, El Oued, Algeria.; Faculty of Technology, Department of Process Engineering and Petrochemical, University of El Oued, P.O. Box 789, 39000, El Oued, Algeria.<br /><searchLink fieldCode="AU" term="%22Bechki+L%22">Bechki L</searchLink>; Faculty of Mathematics and Material Sciences, Department of Chemistry, Kasdi Merbah University, 30000, Ouargla, Algeria.; Department of Chemistry, Faculty of Mathematics and Material Sciences, VPRS Laboratory, Kasdi Merbah University, 30000, Ouargla, Algeria.<br /><searchLink fieldCode="AU" term="%22Lanez+T%22">Lanez T</searchLink>; Faculty of Exact Sciences, Department of Chemistry, VTRS Laboratory, University of El Oued, B.P.789, 39000, El Oued, Algeria.
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