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Pregled bibliografske jedinice broj: 324394

QSAR Study of Antimicrobial Activity of Some 3-Nitrocoumarins and Related Compounds


Debeljak, Željko; Škrbo, Armin; Jasprica, Ivona; Mornar, Ana; Plečko, Vanda; Banjanac, Mihajlo; Medić-Šarić, Marica
QSAR Study of Antimicrobial Activity of Some 3-Nitrocoumarins and Related Compounds // Journal of chemical information and modeling, 47 (2007), 3; 918-926 doi:10.1021/ci600473z (međunarodna recenzija, članak, znanstveni)


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Naslov
QSAR Study of Antimicrobial Activity of Some 3-Nitrocoumarins and Related Compounds

Autori
Debeljak, Željko ; Škrbo, Armin ; Jasprica, Ivona ; Mornar, Ana ; Plečko, Vanda ; Banjanac, Mihajlo ; Medić-Šarić, Marica

Izvornik
Journal of chemical information and modeling (1549-9596) 47 (2007), 3; 918-926

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
QSAR ; 3-Nitrocoumarins ; biological evaluation ; genetic algorithms ; cross-validation ; DNA gyrase ; in-vitro ; coumarins

Sažetak
A new class of antimicrobial agents, 3-nitrocoumarins and related compounds, has been chosen as a subject of the present study. In order to explore their activity and molecular properties that determine their antimicrobial effects, QSAR models have been proposed. Most of the 64 descriptors used for the development were extracted from semiempirical and density functional theory (DFT) founded calculations. For this study literature data containing results of microbiological activity screening of 33 coumarin derivatives against selected clinical isolates of C. albicans (CA) and S. aureus (SA) have been selected. Multivariate predictive models based on random forests (RF) and two hybrid classification approaches, genetic algorithms (GA) associated with either support vector machines (SVM) or k nearest neighbor (kNN), have been used for establishment of QSARs. An applied feature selection approach enabled two-dimensional linear separation of active and inactive compounds, which was a necessary tool for rational candidate design and descriptor relevance interpretation. Candidate molecules were checked by cross-validated models, and selected derivatives have been synthesized. Their antimicrobial activities were compared to antimicrobial activities of the representative derivatives from the original set in terms of minimal inhibitory concentration (MIC) against chosen SA and CA ATCC strains. High ranking of descriptors consistent with the degree of hydrolytic instability of selected compounds is common to models of antimicrobial activity against both microorganisms. However, descriptor ranking indicates different antimicrobial mechanisms of action of chosen coumarin derivatives against selected microbial species.

Izvorni jezik
Engleski

Znanstvena područja
Farmacija



POVEZANOST RADA


Projekti:
0006541
MZOS-108-0000000-3114 - HELICOBAKTER PYLORI INFEKCIJA - EVOLUCIJA BOLESTI I NOVI TERAPIJSKI POSTUPCI (Katičić, Miroslava, MZOS ) ( POIROT)

Ustanove:
Farmaceutsko-biokemijski fakultet, Zagreb,
Klinički bolnički centar Zagreb

Profili:

Avatar Url Ana Mornar Turk (autor)

Avatar Url Željko Debeljak (autor)

Avatar Url Ivona Jasprica (autor)

Avatar Url Vanda Plečko (autor)

Poveznice na cjeloviti tekst rada:

doi pubs.acs.org

Citiraj ovu publikaciju:

Debeljak, Željko; Škrbo, Armin; Jasprica, Ivona; Mornar, Ana; Plečko, Vanda; Banjanac, Mihajlo; Medić-Šarić, Marica
QSAR Study of Antimicrobial Activity of Some 3-Nitrocoumarins and Related Compounds // Journal of chemical information and modeling, 47 (2007), 3; 918-926 doi:10.1021/ci600473z (međunarodna recenzija, članak, znanstveni)
Debeljak, Ž., Škrbo, A., Jasprica, I., Mornar, A., Plečko, V., Banjanac, M. & Medić-Šarić, M. (2007) QSAR Study of Antimicrobial Activity of Some 3-Nitrocoumarins and Related Compounds. Journal of chemical information and modeling, 47 (3), 918-926 doi:10.1021/ci600473z.
@article{article, author = {Debeljak, \v{Z}eljko and \v{S}krbo, Armin and Jasprica, Ivona and Mornar, Ana and Ple\v{c}ko, Vanda and Banjanac, Mihajlo and Medi\'{c}-\v{S}ari\'{c}, Marica}, year = {2007}, pages = {918-926}, DOI = {10.1021/ci600473z}, keywords = {QSAR, 3-Nitrocoumarins, biological evaluation, genetic algorithms, cross-validation, DNA gyrase, in-vitro, coumarins}, journal = {Journal of chemical information and modeling}, doi = {10.1021/ci600473z}, volume = {47}, number = {3}, issn = {1549-9596}, title = {QSAR Study of Antimicrobial Activity of Some 3-Nitrocoumarins and Related Compounds}, keyword = {QSAR, 3-Nitrocoumarins, biological evaluation, genetic algorithms, cross-validation, DNA gyrase, in-vitro, coumarins} }
@article{article, author = {Debeljak, \v{Z}eljko and \v{S}krbo, Armin and Jasprica, Ivona and Mornar, Ana and Ple\v{c}ko, Vanda and Banjanac, Mihajlo and Medi\'{c}-\v{S}ari\'{c}, Marica}, year = {2007}, pages = {918-926}, DOI = {10.1021/ci600473z}, keywords = {QSAR, 3-Nitrocoumarins, biological evaluation, genetic algorithms, cross-validation, DNA gyrase, in-vitro, coumarins}, journal = {Journal of chemical information and modeling}, doi = {10.1021/ci600473z}, volume = {47}, number = {3}, issn = {1549-9596}, title = {QSAR Study of Antimicrobial Activity of Some 3-Nitrocoumarins and Related Compounds}, keyword = {QSAR, 3-Nitrocoumarins, biological evaluation, genetic algorithms, cross-validation, DNA gyrase, in-vitro, coumarins} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus
  • MEDLINE


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