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- Ravindranath, K. B., et al.
(författare)
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A correlative approach in 3D structures of potential Alzheimer disease inhibitors
- 2023
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Ingår i: Journal of Molecular Structure. - : Elsevier. - 0022-2860 .- 1872-8014. ; 1287
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Tidskriftsartikel (refereegranskat)abstract
- In this study, two potential inhibitors (3-(5-(2,4 dichlorophenoxy)-3-methyl-1-phenyl-1H-pyrazol-4-methyl-1H pyrazol-4-yl)-1-(thiophene-2-yl)prop-2-en-1-one):I and 3-(5-(2,4-dichlorophenoxy)-3-methyl-1-phenyl-1H-pyr-azol-4-methyl-1H-pyrazol-4-yl)-1-(furan-2-yl)prop-2-en-1-one):II) for Alzheimer's disease are synthesized and characterized for their physical, chemical and biological properties using an hybrid approaches of experimental and theoretical studies. The three-dimensional structures are determined using single crystal X-ray diffraction. In addition, theoretical approaches density functional and quantum calculations were performed for the compar-ison with the experimental data. The crystal packing analysis were carried out using Hirshfeld surfaces, 3D energy frameworks and QTAIM studies of the molecules for various properties discussed above. Biological importance of the molecules was confirmed by docking them against JNK3 inhibitor.
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