@article{
author = "Mokhtar Mohamed Abdelahi, Mohamed and El Bakri, Youness and Lai, Chin-Hung and Subramani, Karthikeyan and Anouar, El Hassane and Ahmad, Sajjad and Benchidmi, Mohammed and Mague, Joel T. and Popović-Djordjević, Jelena and Goumri-Said, Souraya",
year = "2022",
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.",
publisher = "Taylor and Francis Ltd.",
journal = "Journal of Enzyme Inhibition and Medicinal Chemistry",
title = "Novel 3-chloro-6-nitro-1H-indazole derivatives as promising antileishmanial candidates: synthesis, biological activity, and molecular modelling studies",
pages = "167-151",
number = "1",
volume = "37",
doi = "10.1080/14756366.2021.1995380"
}