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Synthesis of novel VO (II) - piperidine complexes: spectra, calculations and antitumor studies

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Document pages: 22 pages

Abstract: A series of piperidine derivatives (l1-5) were prepared and characterized by IR, 1H NMR, mass spectrometry, UV-vis spectroscopy, XRD, thermal analysis and SEM. In addition to the theoretical use, we also synthesized five VO (II) complexes and studied them with most previous tools. The neutral tetradentate bond mode is a general method for all binding ligands to face the double vanadium atom. Square pyramid structure is recommended for all composites. XRD analysis introduced the nanocrystalline properties of the ligand and the amorphous appearance of its metal ion complex. Rock shape is the surface morphology observed from SEM images. Thermal analysis verified the existence of crystalline water in all coordination spheres. The optimization process is completed by Gauss 09 softwarere by different methods. The most stable configurations were extracted and displayed. Essential parameters were computed based on frontier energy gaps with all compounds. QSAR parameters were also obtained to give another side of view about the biological approach with the priority of the L3 ligand. Applying AutoDockTools 4.2 program over all perimidine derivatives introduces efficiency against 4c3p protein of breast cancer. Antitumor activity was screened for all compounds by a comparative view over breast, colon, and liver carcinoma cell lines. IC50 values represent promising efficiency of the L4-VO(II) complex against breast, colon, and liver carcinoma cell lines. The binding efficiency of ligands towards CT-DNA was tested. Binding constant (Kb) values are in agreement with the electron-drawing character of the p-substituent which offers high Kb values. Also, variable Hammett’s relations were drawn.

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