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Tarko L.,Romanian Academy of Sciences | Stecoza C.E.,University of Bucharest | Nitulescu G.M.,University of Bucharest | Corina I.,National Institute for Chemical Pharmaceutical RandD ICCF | Chihriuc M.C.,Cantacuzino National Institute of Research and Development for Microbiology and Immunology
Revista de Chimie | Year: 2010

This paper presents result of QSAR (Quantitative Structure Activity Relationship) study realized with the PRECLAV software. The dependent property is activity against Pseudomonas aeruginosa IC13202 strain, measured by MIC values. The calibration set includes 35 dihydrodibenzothiepins. The prediction set contains 100 others not yet synthesized dihydrodibenzothiepins, having unknown observed values of activity. There are no outliers in calibration set. The identification of "significant descriptors" and the finalresults are influenced by "representative sample" character of calibration set within analyzed database (calibration set + prediction set). In absence of prediction set the predictive quality of QSAR is large (r2 = 0.9492, F = 186.8, r2 = 0.9340). Large percentage, in weight, of CH 3 C6H3 and SO2molecular fragments seems to be favorable to inhibitory activity. The logP descriptor is not predictor. In presence of prediction set the predictive quality of QSAR is lower (r2 = 0.8708, F =48.9, r2 = 0.8084). Within the "most active ten"prediction set dihydrodibenzothiepins nine dihydrodibenzothiepins include halogen atoms and seven dihydrodibenzothiepins include SO2group. Source

Stecoza C.E.,University of Bucharest | Ilie C.,National Institute for Chemical Pharmaceutical RandD ICCF | Draghici C.,Romanian Academy of Sciences | Caproiu M.T.,Romanian Academy of Sciences
Revista de Chimie | Year: 2013

Some new dibenzothiepine sulfones were obtained by acylation of 2-methyl-11-hydroxyimino-6,11-dihydrodibenzo[b,e]thiepin-5,5-dioxide with various acid chlorides. The synthesis of the intermediate oxime was performed in several stages. Thus, by reaction of phtalide with potassium p-thiocresolate, was obtained 2-(4-tolylthiomethyl)benzoic acid. The acid was cyclized to the desired 2-methyl-6,11-dihydrodibenzo[b,e]thiepin-11 (6H)-one in the presence of polyphosphoric acid, converted afterwards to the corresponding 5,5-dioxide and subsequently to the corresponding oxime. All the new compounds have been characterized by elemental analysis, spectral analysis (1H-NMR, 13C-NMR, IR) and thin layer chromatography (TLC). Source

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