Molecular docking, structural characterization, DFT and cytotoxicity studies of metal(II) Schiff base complexes derived from thiophene-2-carboxaldehyde and l-histidine

Publication date: 15 December 2019Source: Journal of Molecular Structure, Volume 1198Author(s): Liji John, Arish Dasan, R. Selwin Joseyphus, I. Hubert JoeAbstractCo(II), Ni(II), Cu(II) and Zn(II) complexes of Schiff base ligand (thio-L-his) derived from thiophene-2-carboxaldehyde (thio) with l-histidine (L-his) were synthesised. The thio-L-his and its metal complexes have been optimized and quantum chemical parameters are calculated using density functional theory. Despite several donor sites in the synthesised thio-L-his, the coordination with metal ion occurred through azomethine nitrogen and carboxylate oxygen as evidenced by elemental analyses, fourier transform infrared, mass and nuclear magnetic resonance spectral analysis. The electronic spectral data together with magnetic measurements suggest tetrahedral for Co(II) and Zn(II)-(thio-L-his) and square planar geometries for Ni(II) and Cu(II)-(thio-L-his) complexes, respectively. Molecular docking has been performed to predict the binding energy between thio-L-his and complexes with Epidermal Growth Factor and Cyclooxygenase-2 receptors. The efficiency of metal complexes as promising candidates for the photodegradation of methylene blue has been established in the present study. The comparative in vitro antimicrobial activities against various pathogens with reference to known antibiotics and antioxidant activity against standard control at variable concentrations revealed that the metal complexes show enhanced anti...
Source: Journal of Molecular Structure - Category: Molecular Biology Source Type: research

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Source: Oncology Letters - Category: Cancer & Oncology Tags: Oncol Lett Source Type: research
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Source: Journal of Organometallic Chemistry - Category: Chemistry Source Type: research
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Source: Anti-Cancer Drugs - Category: Cancer & Oncology Tags: Case Reports Source Type: research
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