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dc.creatorBožić, Aleksandra R.
dc.creatorBjelogrlić, Snežana K.
dc.creatorNovaković, Irena
dc.creatorFilipovic, Nenad R.
dc.creatorPetrovic, Predrag M.
dc.creatorMarinković, Aleksandar D.
dc.creatorTodorović, Tamara
dc.creatorCvijetić, Ilija
dc.date.accessioned2019-01-30T17:58:14Z
dc.date.available2019-01-30T17:58:14Z
dc.date.issued2018
dc.identifier.issn2365-6549
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/2329
dc.description.abstractDue 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.en
dc.publisherWiley-V C H Verlag Gmbh, Weinheim
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172013/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172055/RS//
dc.rightsrestrictedAccess
dc.sourceChemistryselect
dc.subjectAntimicrobial activityen
dc.subject3D-QSARen
dc.subjectGRIND methodologyen
dc.subjectThiocarbohydrazonesen
dc.titleAntimicrobial Activity of Thiocarbohydrazones: Experimental Studies and Alignment-Independent 3D QSAR Modelsen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractБјелогрлић, Снежана К.; Тодоровиц, Тамара Р.; Бозиц, Aлександра Р.; Новаковић, Ирена; Петровиц, Предраг М.; Цвијетић, Илија Н.; Маринковиц, Aлександар Д.; Филиповиц, Ненад Р.;
dc.citation.volume3
dc.citation.issue7
dc.citation.spage2215
dc.citation.epage2221
dc.citation.other3(7): 2215-2221
dc.citation.rankM23
dc.identifier.doi10.1002/slct.201702691
dc.identifier.rcubConv_3878
dc.identifier.scopus2-s2.0-85042397433
dc.identifier.wos000425627700040
dc.type.versionpublishedVersion


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