Erkan, Sultan published the artcileStructural, spectral characterization and molecular docking analyses of mer-ruthenium (II) complexes containing the bidentate chelating ligands, Name: (2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(octylthio)tetrahydro-2H-pyran-3,4,5-triol, the publication is Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy (2020), 117399, database is CAplus and MEDLINE.
The authors analyzed some monofunctional Ru (II) complexes containing chlorine, bromine and fluorine atoms around the central atom. The best calculation level among HF, B3LYP and M062X methods for [Ru (Cl-Ph-tpy)(N-N)X]+ (X = F, Cl, Br) was determined in the light of Benchmark anal. and according to this anal. results, the best level is shown as B3LYP-LANL2DZ/6-31G(d). In addition to this, the spectroscopic data (IR, NMR and UV-visible) were also obtained in agreement with exptl. results. The tendency of anticancer activity and structural activity relation (SAR) parameters are predicted with some quantum chem. methods. Surface and contour diagrams, as well as electron densities on mentioned complexes were interpreted through theor. obtained results. Finally, the anticancer activity tendency of the relevant complexes on the human cervical carcinoma cell line (ID: 1 M17) is supported by mol. docking calculations
Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy published new progress about 85618-21-9. 85618-21-9 belongs to alcohols-buliding-blocks, auxiliary class Tetrahydropyran,Chiral,sulfides,Alcohol, name is (2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(octylthio)tetrahydro-2H-pyran-3,4,5-triol, and the molecular formula is C14H28O5S, Name: (2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(octylthio)tetrahydro-2H-pyran-3,4,5-triol.
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