dc.creator | Mokhtar Mohamed Abdelahi, Mohamed | |
dc.creator | El Bakri, Youness | |
dc.creator | Lai, Chin-Hung | |
dc.creator | Subramani, Karthikeyan | |
dc.creator | Anouar, El Hassane | |
dc.creator | Ahmad, Sajjad | |
dc.creator | Benchidmi, Mohammed | |
dc.creator | Mague, Joel T. | |
dc.creator | Popović-Djordjević, Jelena | |
dc.creator | Goumri-Said, Souraya | |
dc.date.accessioned | 2022-03-04T13:35:31Z | |
dc.date.available | 2022-03-04T13:35:31Z | |
dc.date.issued | 2022 | |
dc.identifier.issn | 1475-6366 | |
dc.identifier.uri | http://aspace.agrif.bg.ac.rs/handle/123456789/6001 | |
dc.description.abstract | An 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.iso | en | sr |
dc.publisher | Taylor and Francis Ltd. | sr |
dc.relation | info:eu-repo/grantAgreement/MESTD/inst-2020/200026/RS// | sr |
dc.rights | openAccess | sr |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | |
dc.source | Journal of Enzyme Inhibition and Medicinal Chemistry | sr |
dc.subject | 1,2,3-Triazole | sr |
dc.subject | antileishmanial activity | sr |
dc.subject | isooxazoline | sr |
dc.subject | isoxazole | sr |
dc.subject | molecular dynamics | sr |
dc.title | Novel 3-chloro-6-nitro-1H-indazole derivatives as promising antileishmanial candidates: synthesis, biological activity, and molecular modelling studies | sr |
dc.type | article | sr |
dc.rights.license | BY | sr |
dc.citation.epage | 167 | |
dc.citation.issue | 1 | |
dc.citation.rank | M21 | |
dc.citation.spage | 151 | |
dc.citation.volume | 37 | |
dc.identifier.doi | 10.1080/14756366.2021.1995380 | |
dc.identifier.fulltext | http://aspace.agrif.bg.ac.rs/bitstream/id/23459/bitstream_23459.pdf | |
dc.identifier.scopus | 2-s2.0-85121289833 | |
dc.identifier.wos | 000729294900001 | |
dc.type.version | publishedVersion | sr |