Conţinutul numărului revistei |
Articolul precedent |
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139 0 |
SM ISO690:2012 MAKAEV, Fliur, RÎBKOVSKAIA, Zinaida, POGREBNOI, Serghei, BOLDESCU, Veaceslav, RUSU, Ghenadie, SHVETS, Nathaly, DIMOGLO, Anatholy, GERONIKAKI, Athina, REYNOLDS, Robert C.. The structure-antituberculosis activity relationships study in a series of 5-aryl-2-thio-1,3,4-oxadiazole derivatives. In: Bioorganic and Medicinal Chemistry, 2004, vol. 12, pp. 6792-6807. ISSN 0968-0896. DOI: https://doi.org/10.1016/j.bmc.2011.09.038 |
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Bioorganic and Medicinal Chemistry | |
Volumul 12 / 2004 / ISSN 0968-0896 /ISSNe 1464-3391 | |
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DOI:https://doi.org/10.1016/j.bmc.2011.09.038 | |
Pag. 6792-6807 | |
Rezumat | |
A series of 82 5-aryl-2-thio-1,3,4-oxadiazole derivatives were screened for their anti-mycobacterial activities against Mycobacterium tuberculosis H37Rv. The synthesized compounds 30-37 appeared to be the most active derivatives exhibiting more than 90% inhibition of mycobacterial growth at 12.5 μg/mL. Structure-activity relationships study was performed for the given series by using the electronic-topological method combined with neural networks (ETM-NN). A system for the anti-mycobacterial activity prediction was developed as the result of training associative neural network (ASNN) with weights calculated from projections of a compound and each pharmacophoric fragment found on the elements of the Kohonen's self-organizing maps (SOMs). From the detailed analysis of all compounds under study, the necessary requirements for a compound to possess antituberculosis activity have been formulated. The analysis has shown that any requirement's violation for a molecule implies a considerable decrease or even complete loss of its activity. Molecular docking studies of the compounds allowed shedding light on the binding mode of these novel anti-mycobacterial inhibitors. |
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Cuvinte-cheie antituberculosis activity, docking, Electronic-topological method, Neural networks, Structure-activity relationships |
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