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dc.creatorStevanović, Strahinja
dc.creatorSencanski, Milan
dc.creatorDanel, Mathieu
dc.creatorMenendez, Christophe
dc.creatorBelguedj, Roumaissa
dc.creatorBouraiou, Abdelmalek
dc.creatorNikolić, Katarina
dc.creatorCojean, Sandrine
dc.creatorLoiseau, Philippe M.
dc.creatorGlisić, Sanja
dc.creatorBaltas, Michel
dc.creatorGarcia-Sosa, Alfonso T.
dc.date.accessioned2019-09-02T12:12:03Z
dc.date.available2019-09-02T12:12:03Z
dc.date.issued2019
dc.identifier.issn1420-3049
dc.identifier.urihttp://farfar.pharmacy.bg.ac.rs/handle/123456789/3375
dc.description.abstractDue to the lack of approved vaccines against human leishmaniasis and the limitations of the current chemotherapy inducing side effects and drug resistance, development of new, effective chemotherapeutic agents is essential. This study describes the synthesis of a series of novel oxadiazoles and indolizine-containing compounds. The compounds were screened in silico using an EIIP/AQVN filter followed by ligand-based virtual screening and molecular docking to parasite arginase. Top hits were further screened versus human arginase and finally against an anti-target battery to tag their possible interactions with proteins essential for the metabolism and clearance of many substances. Eight candidate compounds were selected for further experimental testing. The results show measurable in vitro anti-leishmanial activity for three compounds. One compound with an IC50 value of 2.18 mu M on Leishmania donovani intramacrophage amastigotes is clearly better positioned than the others as an interesting molecular template for further development of new anti-leishmanial agents.en
dc.publisherMDPI, Basel
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/173001/RS//
dc.rightsopenAccess
dc.sourceMolecules
dc.subjectLeishmaniaen
dc.subjectarginaseen
dc.subjectin silicoen
dc.subjectanti-targeten
dc.subjectin vitroen
dc.subjectanti-leishmanial inhibitorsen
dc.subjectanti-targeten
dc.titleSynthesis, In Silico, and In Vitro Evaluation of Anti-Leishmanial Activity of Oxadiazoles and Indolizine Containing Compounds Flagged against Anti-Targetsen
dc.typearticle
dc.rights.licenseBY
dcterms.abstractНиколић, Катарина; Сенцански, Милан; Гарциа-Соса, Aлфонсо Т.; Менендез, Цхристопхе; Белгуедј, Роумаисса; Боураиоу, Aбделмалек; Цојеан, Сандрине; Лоисеау, Пхилиппе М.; Балтас, Мицхел; Данел, Матхиеу; Стевановић, Страхиња; Глисић, Сања;
dc.citation.volume24
dc.citation.issue7
dc.citation.other24(7): -
dc.citation.rankM22
dc.identifier.wos000464948000008
dc.identifier.doi10.3390/molecules24071282
dc.identifier.pmid30986947
dc.identifier.scopus2-s2.0-85063721713
dc.identifier.fulltexthttp://farfar.pharmacy.bg.ac.rs//bitstream/id/1934/3373.pdf
dc.identifier.rcubconv_4353
dc.type.versionpublishedVersion


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