The structure - Antituberculosis activity relationships study in a series of 5-(4-aminophenyl)-4-substituted-2,4-dihydro-3h-1,2,4- triazole-3-thione derivatives. A combined Electronic- Topological and Neural Networks approach

Fatma Kandemirli; Nathali Shvets; Seda Ünsalan; Ilkay Küçükgüzel; Sevim Rollas; Vasyl Kovalishyn; Anatholy Dimoglo

doi:10.2174/157340606777724013

The structure - Antituberculosis activity relationships study in a series of 5-(4-aminophenyl)-4-substituted-2,4-dihydro-3h-1,2,4- triazole-3-thione derivatives. A combined Electronic- Topological and Neural Networks approach

Yazarlar
Fatma Kandemirli Kocaeli Üniversitesi, Turkey
Nathali Shvets Gebze Teknik Üniversitesi, Turkey
Seda Ünsalan Marmara Üniversitesi, Turkey
Ilkay Küçükgüzel Marmara Üniversitesi, Turkey
Sevim Rollas Marmara Üniversitesi, Turkey
Vasyl Kovalishyn Institute of Bioorganic Chemistry and Petrochemistry of National Academy of Sciences of Ukraine, Ukraine
Anatholy Dimoglo Gebze Teknik Üniversitesi, Turkey

Özet

Antituberculosis activity of several 5-(4-aminophenyl)-4-alkyl/ aryl-2,4-dihydro-3H-1,2,4-triazole-3-thiones (1-9) and their thiourea derivatives (10-31) were screened for their antimycobacterial activities against Mycobacterium tuberculosis H37Rv using the BACTEC 460 radiometric system. Of the synthesized compounds, 10-12, 30 were 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 of prognosis was developed as the result of training associative neural network (ASNN) using weights of pharmacophoric fragments as descriptors. Descriptors were calculated by the projection of ETM compound and pharmacophoric fragments on the elements of Kohonen's self-organizing maps (SOM). From the detailed analysis of all compounds under study, the necessary requirements for a compound to possess antituberculosis activity were formulated. The analysis have shown that any requirements violation for a molecule implies a considerable decrease or even complete loss of its activity. © 2006 Bentham Science Publishers Ltd.

Anahtar Kelimeler

Antituberculosis activity | Electronic-tropological method | Neural networks | Structure-activity relationships

Makale Türü	Özgün Makale
Makale Alt Türü	SCOPUS dergilerinde yayımlanan tam makale
Dergi Adı	Medicinal Chemistry
Dergi ISSN	1573-4064
Makale Dili	İngilizce
Basım Tarihi	07-2006
Cilt No	2
Sayı	4
Sayfalar	415 / 422
Doi Numarası	10.2174/157340606777724013

BM Sürdürülebilir Kalkınma Amaçları

Atıf Sayıları
SCOPUS	17

The structure - Antituberculosis activity relationships study in a series of 5-(4-aminophenyl)-4-substituted-2,4-dihydro-3h-1,2,4- triazole-3-thione derivatives. A combined Electronic- Topological and Neural Networks approach

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The structure - Antituberculosis activity relationships study in a series of 5-(4-aminophenyl)-4-substituted-2,4-dihydro-3h-1,2,4- triazole-3-thione derivatives. A combined Electronic- Topological and Neural Networks approach

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