Elif Güney scite author profile

Cancer is one of the most important diseases threatening human health today, and gastric cancer is among the top five in terms of mortality rate. Synthesized eight isoxazole derivatives were investigated in this study as computationally. Structural properties of them were examined in detail and chemical/electronic properties of these compounds are investigated using contour plot of HOMO/LUMO and molecular electrostatic potential (MEP) map. Anticancer properties of these compounds are investigated using molecular docking calculations against H. Pylori and VEGFR2. Additionally, the pharmacokinetics and pharmacology properties are investigated using ADME and p450 analyses Finally, it was found that compound 5a is the best inhibitor candidate.

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Elif Güney

Synthesis, computational analyses, antibacterial and antibiofilm properties of nicotinamide derivatives

Spectroscopic (FT-IR, NMR, single crystal XRD) and DFT studies including FMO, Mulliken charges, and Hirshfeld surface analysis, molecular docking and ADME analyses of 2-amino-4′-fluorobenzophenone (FAB)

Investigation of substituent effect on rhenium complexes by DFT methods: Structural analysis, IR spectrum, quantum chemical parameter, NLO and OLED properties, molecular docking

Determination of structural, spectral, computational and OLED properties of Ex2.2Box2+ Cyclophane and its derivatives: Experimental and computational study

Structural, Spectral, Antibacterial and Anticancer Investigations of Synthesized Isoxazole Derivatives

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