Khan, Bilal Ahmad published the artcileDesign, synthesis, crystal structures, computational studies, in vitro and in silico monoamine oxidase-A&B inhibitory activity of two novel S-benzyl dithiocarbamates, Computed Properties of 939-99-1, the publication is Journal of Molecular Structure (2022), 133317, database is CAplus.
Two trifluoromethyl containing S-benzyl dithiocarbamates I and II have been successfully synthesized and their structures were evaluated by means of 1H- and 13C-NMR spectroscopy, FT-IR spectroscopy, and single-crystal XRD anal. Both S-benzyl dithiocarbamates differ between them by the position of the trifluoromethyl group in the aromatic ring. The great mol. similarity is reflected in similar crystal structures with similar intermol. interactions. Interestingly, the low temperature used in the XRD anal. showed that compound I is constituted by three conformers while compound II shows two independent conformers in the asym. unit. Considering that each conformer is organized in independent mol. sheets, compound I has a longer c parameter compared to compound II. The position of the trifluoromethyl group also has implications in the chem. behavior which is demonstrated in the HOMO-LUMO orbitals computed by the B3LYP method with 3-21G* basis set. Bioassay outcome displays that both compounds I and II exhibit excellent inhibition potential against monoamine oxidases (MAO-A and MAO-B) with p-CF3 S-benzyl dithiocarbamate I (IC50=16.02 ± 5.135μg/mL, 1.284 ± 0.66μg/mL) being more efficient than m-CF3 S-benzyl dithiocarbamate II (IC50=18.37± 4.030μM, 3.164 ± 0.456μM) against MAO-A and MAO-B, resp. The results of binding energy values computed via docking studies showed a remarkable agreement with in-vitro results.
Journal of Molecular Structure published new progress about 939-99-1. 939-99-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Benzyl chloride,Benzene, name is 1-(Chloromethyl)-4-(trifluoromethyl)benzene, and the molecular formula is C8H6ClF3, Computed Properties of 939-99-1.
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https://en.wikipedia.org/wiki/Chloride,
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