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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

FR - Farmakologie a lékárnická chemie

OECD FORD obor

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Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2013

Kód důvěrnosti údajů

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

Název periodika

Chemical Papers

ISSN

0366-6352

e-ISSN

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Svazek periodika

67

Číslo periodika v rámci svazku

3

Stát vydavatele periodika

SK - Slovenská republika

Počet stran výsledku

8

Strana od-do

305-312

Kód UT WoS článku

000312715100008

EID výsledku v databázi Scopus

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