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Nitrate esters of heteroaromatic compounds as Candida albicans CYP51 enzyme inhibitors

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dc.contributor.authorSmiljković, Marija
dc.contributor.authorMatsoukas, Minos Timotheos
dc.contributor.authorKritsi, Eftichia
dc.contributor.authorZelenko, Urska
dc.contributor.authorGrdadolnik, Simona Golic
dc.contributor.authorCalhelha, Ricardo C.
dc.contributor.authorFerreira, Isabel C.F.R.
dc.contributor.authorSankovic-Babic, Snezana
dc.contributor.authorGlamočlija, Jasmina
dc.contributor.authorFotopoulou, Theano
dc.contributor.authorKoufaki, Maria
dc.contributor.authorZoumpoulakis, Panagiotis
dc.contributor.authorSoković, Marina
dc.date.accessioned2018-02-19T10:00:00Z
dc.date.accessioned2019-01-28T11:48:02Z
dc.date.available2018-01-19T10:00:00Z
dc.date.available2019-01-28T11:48:02Z
dc.date.issued2018
dc.description.abstractFour heteroaromatic compounds bearing nitrate esters were selected using a virtual-screening procedure as putative sterol 14a-demethylase (CYP51) Candida albicans inhibitors. Compounds were examined for their inhibition on C. albicans growth and biofilm formation as well as for their toxicity. NMR spectroscopy studies, in silico docking, and molecular dynamics simulations were used to investigate further the selectivity of these compounds to fungal CYP51. All compounds exhibited good antimicrobial properties, indicated with low minimal inhibitory concentrations and ability to inhibit formation of fungal biofilm. Moreover, all of the compounds had the ability to inhibit growth of C. albicans cells. N-(2-Nitrooxyethyl)-1Hindole- 2-carboxamide was the only compound with selectivity on C. albicans CYP51 that did not exhibit cytotoxic effect on cells isolated from liver and should be further investigated for selective application in new leads for the treatment of candidiasis.
dc.description.sponsorshipThis work was supported financially by the Serbian Ministry of Education, Science, and Technological Development (Grant number 173032). Binding studies to CaCYP51 were supported by the Slovenian Research Agency (Grants P1-0010 and J1-8145) and by a program of scientific and technological cooperation between the Republic of Serbia and the Republic of Slovenia “A combined methodology towards the development of novel, selective inhibitors of Candida CYP51”.
dc.description.versioninfo:eu-repo/semantics/publishedVersionen_EN
dc.identifier.citationSmiljkovic, Marija; Matsoukas, Minos Timotheos; Kritsi, Eftichia; Zelenko, Urska; Grdadolnik, Simona Golic; Calhelha, Ricardo C.; Ferreira, Isabel C.F.R.; Sankovic-Babic, Snezana; Glamoclija, Jasmina; Fotopoulou, Theano; Koufaki, Maria; Zoumpoulakis, Panagiotis; Sokovic, Marina (2018). Nitrate Esters of Heteroaromatic Compounds as Candida albicans CYP51 Enzyme Inhibitors. ChemMedChem. ISSN 1860-7179. 13, p. 251-258en_EN
dc.identifier.doi10.1002/cmdc.201700602en_EN
dc.identifier.issn1860-7179
dc.identifier.urihttp://hdl.handle.net/10198/18554
dc.language.isoeng
dc.peerreviewedyesen_EN
dc.subjectAntimicrobial activityen_EN
dc.subjectBiofilmsen_EN
dc.subjectInhibitorsen_EN
dc.subjectNitrate estersen_EN
dc.subjectVirtual screeningen_EN
dc.titleNitrate esters of heteroaromatic compounds as Candida albicans CYP51 enzyme inhibitorsen_EN
dc.typejournal article
dspace.entity.typePublication
person.familyNameCalhelha
person.familyNameFerreira
person.givenNameRicardo C.
person.givenNameIsabel C.F.R.
person.identifier144781
person.identifier.ciencia-idF313-E3CE-554E
person.identifier.ciencia-id9418-CF95-9919
person.identifier.orcid0000-0002-6801-4578
person.identifier.orcid0000-0003-4910-4882
person.identifier.ridJ-2172-2014
person.identifier.ridE-8500-2013
person.identifier.scopus-author-id6507978333
person.identifier.scopus-author-id36868826600
rcaap.rightsopenAccessen_EN
rcaap.typearticleen_EN
relation.isAuthorOfPublication2d5d1a41-7561-4a01-871c-b4c97da35053
relation.isAuthorOfPublicationbd0d1537-2e03-41fb-b27a-140af9c35db8
relation.isAuthorOfPublication.latestForDiscoverybd0d1537-2e03-41fb-b27a-140af9c35db8

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