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
Filipovic, Nenad R.
Petrović, Predrag M.
Marinković, Aleksandar D.
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-V C H 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)
Напомена:
- The supporting information: https://cer.ihtm.bg.ac.rs/handle/123456789/4480
Повезане информације:
- Повезани садржај
https://cer.ihtm.bg.ac.rs/handle/123456789/4480
DOI: 10.1002/slct.201702691
ISSN: 2365-6549
WoS: 000425627700040
Scopus: 2-s2.0-85042397433
Институција/група
IHTMTY - JOUR AU - Božić, Aleksandra R. AU - Bjelogrlić, Snežana K. AU - Novaković, Irena AU - Filipovic, Nenad R. AU - Petrović, Predrag M. AU - Marinković, Aleksandar D. AU - Todorović, Tamara AU - Cvijetić, Ilija PY - 2018 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/2329 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-V C H Verlag Gmbh, Weinheim T2 - Chemistryselect T1 - Antimicrobial Activity of Thiocarbohydrazones: Experimental Studies and Alignment-Independent 3D QSAR Models VL - 3 IS - 7 SP - 2215 EP - 2221 DO - 10.1002/slct.201702691 ER -
@article{ author = "Božić, Aleksandra R. and Bjelogrlić, Snežana K. and Novaković, Irena and Filipovic, Nenad R. and Petrović, Predrag M. and Marinković, Aleksandar D. 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-V C H Verlag Gmbh, Weinheim", journal = "Chemistryselect", title = "Antimicrobial Activity of Thiocarbohydrazones: Experimental Studies and Alignment-Independent 3D QSAR Models", volume = "3", number = "7", pages = "2215-2221", doi = "10.1002/slct.201702691" }
Božić, A. R., Bjelogrlić, S. K., Novaković, I., Filipovic, N. R., Petrović, P. M., Marinković, A. D., Todorović, T.,& Cvijetić, I.. (2018). Antimicrobial Activity of Thiocarbohydrazones: Experimental Studies and Alignment-Independent 3D QSAR Models. in Chemistryselect Wiley-V C H Verlag Gmbh, Weinheim., 3(7), 2215-2221. https://doi.org/10.1002/slct.201702691
Božić AR, Bjelogrlić SK, Novaković I, Filipovic NR, Petrović PM, Marinković AD, 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, Filipovic, Nenad R., Petrović, Predrag M., Marinković, Aleksandar D., 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 . .