Prediction of anti-tuberculosis activity of 3-phenyl-2H-1,3-benzoxazine-2,4(3H)-dione derivatives

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11160%2F13%3A10144216" target="_blank" >RIV/00216208:11160/13:10144216 - isvavai.cz</a>

Result on the web

<a href="http://link.springer.com/article/10.2478/s11696-012-0278-4/fulltext.html" target="_blank" >http://link.springer.com/article/10.2478/s11696-012-0278-4/fulltext.html</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.2478/s11696-012-0278-4" target="_blank" >10.2478/s11696-012-0278-4</a>

Result language

angličtina

Original language name

Prediction of anti-tuberculosis activity of 3-phenyl-2H-1,3-benzoxazine-2,4(3H)-dione derivatives

Original language description

Correlation analysis and, in particular, artificial neural networks (ANN) were used to predict the anti-mycobacterial activity of substituted 3-phenyl-2H-1,3-benzoxazine-2,4(3H)-diones (PBODs) by quantitative structure - activity relationship (QSAR) calculations. Initially, sixty-four derivatives were synthesised and biologically tested; ten further derivatives were proposed for future synthesis on the basis of the prediction results. The biological activity was originally expressed by minimum inhibitory concentration (MIC) against Mycobacterium tuberculosis; however, its transformed pMIC form was found to be more informative. Theoretical molecular descriptors of several types were selected to establish a primary drug model of the species which was expected to exhibit a substantial anti-mycobacterial effect. Lipophilicity and solubility indices, several basic molecular properties, quantum chemistry quantities as well as H-1 and C-13 NMR chemical shifts, were employed as the descriptors

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

FR - Pharmacology and apothecary chemistry

OECD FORD branch

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Project

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Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2013

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Chemical Papers

ISSN

0366-6352

e-ISSN

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Volume of the periodical

67

Issue of the periodical within the volume

3

Country of publishing house

SK - SLOVAKIA

Number of pages

8

Pages from-to

305-312

UT code for WoS article

000312715100008

EID of the result in the Scopus database

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