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Antimicrobial Activity of Thiocarbohydrazones: Experimental Studies and Alignment-Independent 3D QSAR Models

Samo za registrovane korisnike
2018
Autori
Božić, Aleksandra R.
Bjelogrlić, Snežana K.
Novaković, Irena
Filipovic, Nenad R.
Petrović, Predrag M.
Marinković, Aleksandar D.
Todorović, Tamara
Cvijetić, Ilija
Članak u časopisu (Objavljena verzija)
Metapodaci
Prikaz svih podataka o dokumentu
Apstrakt
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.

Ključne reči:
Antimicrobial activity / 3D-QSAR / GRIND methodology / Thiocarbohydrazones
Izvor:
Chemistryselect, 2018, 3, 7, 2215-2221
Izdavač:
  • Wiley-V C H Verlag Gmbh, Weinheim
Finansiranje / projekti:
  • Proučavanje sinteze, strukture i aktivnosti organskih jedinjenja prirodnog i sintetskog porekla (RS-172013)
  • Racionalni dizajn i sinteza biološki aktivnih i koordinacionih jedinjenja i funkcionalnih materijala, relevantnih u (bio)nanotehnologiji (RS-172035)
  • Interakcije prirodnih proizvoda, njihovih derivata i kompleksnih jedinjenja sa proteinima i nukleinskim kiselinama (RS-172055)
Napomena:
  • The supporting information: https://cer.ihtm.bg.ac.rs/handle/123456789/4480
Povezane informacije:
  • Povezani sadržaj
    https://cer.ihtm.bg.ac.rs/handle/123456789/4480

DOI: 10.1002/slct.201702691

ISSN: 2365-6549

WoS: 000425627700040

Scopus: 2-s2.0-85042397433
[ Google Scholar ]
14
6
URI
https://cer.ihtm.bg.ac.rs/handle/123456789/2329
Kolekcije
  • Radovi istraživača / Researchers' publications
Institucija/grupa
IHTM
TY  - 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 . .

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