INTEGRATING THE VALUES OF MOLECULAR
DESCRIPTORS IN THE PREDICTION OF
BIOPHARMACEUTICAL PROPERTIES FOR NEW
COMPOUNDS WITH DIBENZOTHIEPINE
STRUCTURE
CAMELIA ELENA STECOZA1, FLAVIAN- ŞTEFAN RĂDULESCU2*,
DALIA SIMONA MIRON3, GEORGE MIHAI NIŢULESCU1,
DRAGOŞ CIOLAN1, MAGDALENA MAJEKOVA4
University of Medicine and Pharmacy „Carol Davila” Bucharest,
Faculty of Pharmacy, 6 Traian Vuia street, 020956, Bucharest, Romania
1Department of Pharmaceutical Chemistry
2Department of Drug Industry and Pharmaceutical Biotechnologies
3Department of Pharmaceutical Physics and Informatics
4Institute of Experimental Pharmacology and Toxicology, Slovak
Academy of Sciences, Dubravska cesta 9, 84104, Bratislava, Slovakia
*corresponding author: flavian_stefan@yahoo.com
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Abstract:

The paper presents the results of in silico evaluations performed on a group of 127 compounds with dibenzothiepine structure. The predictions were focused on molecular descriptors relevant for quantitative estimation of penetration across various biological barriers. The results indicated a low solubility together with high permeability profile, with considerable impact of gastro-intestinal, endogenous tensioactives. The predicted pharmacokinetic characteristics are favorable for expressing a potential psychotropic activity.

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