Synthesis, Characterization, Crystal Structure and Molecular Docking Studies of a S-methyldithiocarbazate Derivative: Bis[2-hydroxy- benzylidenehydrazono) (methylthio)methyl]disulfide
| Autor: | K. Hari Krishna, Arunachalam Kannan, Muthuvel Suresh Kumar, Dhandayutham Saravanan, Winaki P. Sohtun, Marappan Velusamy |
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| Rok vydání: | 2018 |
| Předmět: |
TGA
Thermogravimetric analysis 010405 organic chemistry docking studies Crystal structure Carbon-13 NMR 010402 general chemistry 01 natural sciences Tautomer 0104 chemical sciences lcsh:Chemistry chemistry.chemical_compound Crystallography S-methyldithiocarbazate disulphide Molecular geometry lcsh:QD1-999 chemistry General Earth and Planetary Sciences Moiety Density functional theory single crystal Derivative (chemistry) General Environmental Science |
| Zdroj: | Acta Chimica Slovenica, Vol 65, Iss 3, Pp 621-629 (2018) |
| ISSN: | 1580-3155 |
| DOI: | 10.17344/acsi.2018.4275 |
| Popis: | The title compound bis[2-hydroxybenzylidenehydrazono)(methylthio)methyl]disulfide ( 1 ), an S-methyldithiocarbazate derivative with a disulfide bond has been synthesized by the condensation of 2-hydroxybenzaldehyde with S-methyldithiocarbazate. It has been characterized by elemental analyses, 1 H, 13 C NMR and FT-IR spectroscopy and mass spectrometry. The single crystal X-ray structure shows that the compound exists in a tautomeric thione form with the dithiocarbazate fragment adopting an EE configuration with respect to the C=N bond of the benzylidene moiety. The thermal behaviour of the compound has been studied using thermogravimetric analysis (TGA). The molecular geometry of the compound in the ground state has been optimized using density functional theory (DFT/B3LYP) method with the 6-311++G(d,p) basis sets. Molecular docking of the compound with human carbonic anhydrase II has been performed to probe the nature of interaction. |
| Databáze: | OpenAIRE |
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