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dc.creatorMokhtar Mohamed Abdelahi, Mohamed
dc.creatorEl Bakri, Youness
dc.creatorLai, Chin-Hung
dc.creatorSubramani, Karthikeyan
dc.creatorAnouar, El Hassane
dc.creatorAhmad, Sajjad
dc.creatorBenchidmi, Mohammed
dc.creatorMague, Joel T.
dc.creatorPopović-Djordjević, Jelena
dc.creatorGoumri-Said, Souraya
dc.date.accessioned2022-03-04T13:35:31Z
dc.date.available2022-03-04T13:35:31Z
dc.date.issued2022
dc.identifier.issn1475-6366
dc.identifier.urihttp://aspace.agrif.bg.ac.rs/handle/123456789/6001
dc.description.abstractAn efficient pathway was disclosed for the synthesis of 3-chloro-6-nitro-1H-indazole derivatives by 1,3-dipolar cycloaddition on dipolarophile compounds 2 and 3. Faced the problem of separation of two regioisomers, a click chemistry method has allowed us to obtain regioisomers of triazole-1,4 with good yields from 82 to 90% were employed. Also, the antileishmanial biological potency of the compounds was achieved using an MTT assay that reported compound 13 as a promising growth inhibitor of Leishmania major. Molecular docking demonstrated highly stable binding with the Leishmania trypanothione reductase enzyme and produced a network of hydrophobic and hydrophilic interactions. Molecular dynamics simulations were performed for TryR-13 complex to understand its structural and intermolecular affinity stability in a biological environment. The studied complex remained in good equilibrium with a structure deviation of ∼1–3 Å. MM/GBSA binding free energies illustrated the high stability of TryR-13 complex. The studied compounds are promising leads for structural optimisation to enhance the antileishmanial activity.sr
dc.language.isoensr
dc.publisherTaylor and Francis Ltd.sr
dc.relationinfo:eu-repo/grantAgreement/MESTD/inst-2020/200026/RS//sr
dc.rightsopenAccesssr
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.sourceJournal of Enzyme Inhibition and Medicinal Chemistrysr
dc.subject1,2,3-Triazolesr
dc.subjectantileishmanial activitysr
dc.subjectisooxazolinesr
dc.subjectisoxazolesr
dc.subjectmolecular dynamicssr
dc.titleNovel 3-chloro-6-nitro-1H-indazole derivatives as promising antileishmanial candidates: synthesis, biological activity, and molecular modelling studiessr
dc.typearticlesr
dc.rights.licenseBYsr
dc.citation.epage167
dc.citation.issue1
dc.citation.rankM21
dc.citation.spage151
dc.citation.volume37
dc.identifier.doi10.1080/14756366.2021.1995380
dc.identifier.fulltexthttp://aspace.agrif.bg.ac.rs/bitstream/id/23459/bitstream_23459.pdf
dc.identifier.scopus2-s2.0-85121289833
dc.identifier.wos000729294900001
dc.type.versionpublishedVersionsr


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Приказ основних података о документу