Antimicrobial Activity of Thiocarbohydrazones: Experimental Studies and Alignment-Independent 3D QSAR Models
Само за регистроване кориснике
2018
Аутори
Božić, Aleksandra R.
Bjelogrlić, Snežana K.

Novaković, Irena T.

Filipović, Nenad R.

Petrović, Predrag

Marinković, Aleksandar

Todorović, Tamara

Cvijetić, Ilija

Чланак у часопису (Објављена верзија)

Метаподаци
Приказ свих података о документуАпстракт
Due to the rise of microbial strains resistant to conventional therapies, there is an urgent need for finding the new antimicrobial chemotypes. Heterocyclic compounds such as thiocarbohydrazones (TCHs) are able to interact with many metalloenzymes essential for microbes, while sulfur atom increases lipophilicity which is generally positively correlated with potency. In this paper, we report antibacterial and antifungal activity of twenty-two TCHs toward eight bacterial and three fungal strains. Furthermore, three alignment independent 3D QSAR models based on descriptors derived from molecular interaction fields (MIFs) are developed in order to rationalize structure-activity relationships for activities of TCHs toward S. aureus, P. aeruginosa and C. albicans. Several structural fragments important for biological activity are recognized in each model, and structural modifications which could lead to increased potency are suggested. Designed structures will be synthesized accordingly and ...tested toward the same microbial strains in order to obtain more potent derivatives.
Кључне речи:
Antimicrobial activity / 3D-QSAR / GRIND methodology / ThiocarbohydrazonesИзвор:
Chemistryselect, 2018, 3, 7, 2215-2221Издавач:
- Wiley-VCH Verlag Gmbh, Weinheim
Финансирање / пројекти:
- Проучавање синтезе, структуре и активности органских једињења природног и синтетског порекла (RS-172013)
- Рационални дизајн и синтеза биолошки активних и координационих једињења и функционалних материјала, релевантних у (био)нанотехнологији (RS-172035)
- Интеракције природних производа, њихових деривата и комплексних једињења са протеинима и нуклеинским киселинама (RS-172055)
DOI: 10.1002/slct.201702691
ISSN: 2365-6549
WoS: 000425627700040
Scopus: 2-s2.0-85042397433
Колекције
Институција/група
Tehnološko-metalurški fakultetTY - JOUR AU - Božić, Aleksandra R. AU - Bjelogrlić, Snežana K. AU - Novaković, Irena T. AU - Filipović, Nenad R. AU - Petrović, Predrag AU - Marinković, Aleksandar AU - Todorović, Tamara AU - Cvijetić, Ilija PY - 2018 UR - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/3957 AB - Due to the rise of microbial strains resistant to conventional therapies, there is an urgent need for finding the new antimicrobial chemotypes. Heterocyclic compounds such as thiocarbohydrazones (TCHs) are able to interact with many metalloenzymes essential for microbes, while sulfur atom increases lipophilicity which is generally positively correlated with potency. In this paper, we report antibacterial and antifungal activity of twenty-two TCHs toward eight bacterial and three fungal strains. Furthermore, three alignment independent 3D QSAR models based on descriptors derived from molecular interaction fields (MIFs) are developed in order to rationalize structure-activity relationships for activities of TCHs toward S. aureus, P. aeruginosa and C. albicans. Several structural fragments important for biological activity are recognized in each model, and structural modifications which could lead to increased potency are suggested. Designed structures will be synthesized accordingly and tested toward the same microbial strains in order to obtain more potent derivatives. PB - Wiley-VCH Verlag Gmbh, Weinheim T2 - Chemistryselect T1 - Antimicrobial Activity of Thiocarbohydrazones: Experimental Studies and Alignment-Independent 3D QSAR Models EP - 2221 IS - 7 SP - 2215 VL - 3 DO - 10.1002/slct.201702691 ER -
@article{ author = "Božić, Aleksandra R. and Bjelogrlić, Snežana K. and Novaković, Irena T. and Filipović, Nenad R. and Petrović, Predrag and Marinković, Aleksandar and Todorović, Tamara and Cvijetić, Ilija", year = "2018", abstract = "Due to the rise of microbial strains resistant to conventional therapies, there is an urgent need for finding the new antimicrobial chemotypes. Heterocyclic compounds such as thiocarbohydrazones (TCHs) are able to interact with many metalloenzymes essential for microbes, while sulfur atom increases lipophilicity which is generally positively correlated with potency. In this paper, we report antibacterial and antifungal activity of twenty-two TCHs toward eight bacterial and three fungal strains. Furthermore, three alignment independent 3D QSAR models based on descriptors derived from molecular interaction fields (MIFs) are developed in order to rationalize structure-activity relationships for activities of TCHs toward S. aureus, P. aeruginosa and C. albicans. Several structural fragments important for biological activity are recognized in each model, and structural modifications which could lead to increased potency are suggested. Designed structures will be synthesized accordingly and tested toward the same microbial strains in order to obtain more potent derivatives.", publisher = "Wiley-VCH Verlag Gmbh, Weinheim", journal = "Chemistryselect", title = "Antimicrobial Activity of Thiocarbohydrazones: Experimental Studies and Alignment-Independent 3D QSAR Models", pages = "2221-2215", number = "7", volume = "3", doi = "10.1002/slct.201702691" }
Božić, A. R., Bjelogrlić, S. K., Novaković, I. T., Filipović, N. R., Petrović, P., Marinković, A., Todorović, T.,& Cvijetić, I.. (2018). Antimicrobial Activity of Thiocarbohydrazones: Experimental Studies and Alignment-Independent 3D QSAR Models. in Chemistryselect Wiley-VCH Verlag Gmbh, Weinheim., 3(7), 2215-2221. https://doi.org/10.1002/slct.201702691
Božić AR, Bjelogrlić SK, Novaković IT, Filipović NR, Petrović P, Marinković A, Todorović T, Cvijetić I. Antimicrobial Activity of Thiocarbohydrazones: Experimental Studies and Alignment-Independent 3D QSAR Models. in Chemistryselect. 2018;3(7):2215-2221. doi:10.1002/slct.201702691 .
Božić, Aleksandra R., Bjelogrlić, Snežana K., Novaković, Irena T., Filipović, Nenad R., Petrović, Predrag, Marinković, Aleksandar, Todorović, Tamara, Cvijetić, Ilija, "Antimicrobial Activity of Thiocarbohydrazones: Experimental Studies and Alignment-Independent 3D QSAR Models" in Chemistryselect, 3, no. 7 (2018):2215-2221, https://doi.org/10.1002/slct.201702691 . .