Mohamadi, Maryam ; Faghih-Mirzaei, Ehsan ; Ebrahimipour, S. Yousef ; Sheikhshoaie, Iran ; Haase, Wolfgang ; Foro, Sabine (2017)
Synthesis, spectroscopic studies, DFT calculations, electrochemical evaluation, BSA binding and molecular docking of an aroylhydrazone -based cis -dioxido Mo(VI) complex.
In: Journal of Molecular Structure, 1139
doi: 10.1016/j.molstruc.2017.03.047
Artikel, Bibliographie
Kurzbeschreibung (Abstract)
A cis-dioxido Mo(VI) complex, [MoO2(L)(MeOH)], [L2-: (3-methoxy-2-oxidobenzylidene) benzohydrazonate], has been synthesized and characterized using physicochemical and spectroscopic techniques including elemental analysis, FT-IR, 1HNMR, UV–Vis spectroscopy, molar conductivity and single crystal X-ray diffraction. DFT calculations in the ground state of the complex were carried out using hybrid functional B3LYP with DGDZVP as basis set. Non-linear optical properties including electric dipole moment (μ), polarizability (α) and molecular first hyperpolarizability (β) of the compound were also computed. The values of linear polarizability and first hyperpolarizability obtained for the studied molecule indicated that the compound could be a good candidate of nonlinear optical materials. TD-DFT calculation and molecular electrostatic potential (MEP) were also performed. The thermodynamic properties (heat capacity, entropy, and enthalpy) of the complex at different temperatures have been calculated. The interaction of a synthesized complex, with bovine serum albumin was also thoroughly investigated using experimental and theoretical studies. UV–Vis absorption and fluorescence quenching techniques were used to determine the binding parameters as well as the mechanism of the interaction. The values of binding constants were in the range of 104-105 M−1 demonstrating a moderate interaction between the synthesized complex and BSA making the protein suitable for transportation and delivery of the compound. Thermodynamic parameters were also indicating a binding through van der Waals force or hydrogen bond of [MoO2(L)(MeOH)] to BSA. The results obtained from docking studies were consistent to those obtained from experimental studies.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2017 |
| Autor(en): | Mohamadi, Maryam ; Faghih-Mirzaei, Ehsan ; Ebrahimipour, S. Yousef ; Sheikhshoaie, Iran ; Haase, Wolfgang ; Foro, Sabine |
| Art des Eintrags: | Bibliographie |
| Titel: | Synthesis, spectroscopic studies, DFT calculations, electrochemical evaluation, BSA binding and molecular docking of an aroylhydrazone -based cis -dioxido Mo(VI) complex |
| Sprache: | Englisch |
| Publikationsjahr: | 5 Juli 2017 |
| Verlag: | Elsevier Science Publlishing |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Journal of Molecular Structure |
| Jahrgang/Volume einer Zeitschrift: | 1139 |
| DOI: | 10.1016/j.molstruc.2017.03.047 |
| URL / URN: | https://doi.org/10.1016/j.molstruc.2017.03.047 |
| Kurzbeschreibung (Abstract): | A cis-dioxido Mo(VI) complex, [MoO2(L)(MeOH)], [L2-: (3-methoxy-2-oxidobenzylidene) benzohydrazonate], has been synthesized and characterized using physicochemical and spectroscopic techniques including elemental analysis, FT-IR, 1HNMR, UV–Vis spectroscopy, molar conductivity and single crystal X-ray diffraction. DFT calculations in the ground state of the complex were carried out using hybrid functional B3LYP with DGDZVP as basis set. Non-linear optical properties including electric dipole moment (μ), polarizability (α) and molecular first hyperpolarizability (β) of the compound were also computed. The values of linear polarizability and first hyperpolarizability obtained for the studied molecule indicated that the compound could be a good candidate of nonlinear optical materials. TD-DFT calculation and molecular electrostatic potential (MEP) were also performed. The thermodynamic properties (heat capacity, entropy, and enthalpy) of the complex at different temperatures have been calculated. The interaction of a synthesized complex, with bovine serum albumin was also thoroughly investigated using experimental and theoretical studies. UV–Vis absorption and fluorescence quenching techniques were used to determine the binding parameters as well as the mechanism of the interaction. The values of binding constants were in the range of 104-105 M−1 demonstrating a moderate interaction between the synthesized complex and BSA making the protein suitable for transportation and delivery of the compound. Thermodynamic parameters were also indicating a binding through van der Waals force or hydrogen bond of [MoO2(L)(MeOH)] to BSA. The results obtained from docking studies were consistent to those obtained from experimental studies. |
| Freie Schlagworte: | BSA binding, Crystal structure, Spectroscopic studies, DFT calculation, Fluorescence quenching, Molecular Docking, NLO behavior |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Strukturforschung 07 Fachbereich Chemie 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften |
| Hinterlegungsdatum: | 27 Dez 2017 10:32 |
| Letzte Änderung: | 27 Dez 2017 10:32 |
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