Repository of Research and Investigative Information

Repository of Research and Investigative Information

Ilam University of Medical Sciences

Antileishmanial effects and drugability characteristics of a heterocyclic copper complex: An in silico, in vitro and molecular study

Wed Jun 19 10:28:03 2024

(2023) Antileishmanial effects and drugability characteristics of a heterocyclic copper complex: An in silico, in vitro and molecular study. Journal of Inorganic Biochemistry. p. 10. ISSN 0162-0134

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Abstract

Leishmaniasis caused by the protozoan Leishmania presents a severe illness, principally in tropical and subtropical areas. Antileishmanial metal complexes, like Glucantime (R) with proven activity, are routinely studied to probe their potency. We investigated the effects of a Cu (II) homoleptic complex coordinated by two dimethylbipyridine ligands against Leishmania major stages in silico and in vitro. The affinity of this heterocyclic Cu (II) complex (CuDMBP) towards a parasitic metacaspase was studied by molecular docking. Key pharmacokinetic and pharmacodynamic properties of the complex were predicted using three web-based tools. CuDMBP was tested for in vitro antileishmanial activities using MTT assay, model murine macrophages, flow cytometry, and quantitative real-time polymerase chain reaction (qPCR). Molecular docking confirmed the tendency between the target macromolecule and the complex. ADMET evaluations highlighted CuDMBP's key pharmacological features, including P-glycoprotein-associated GI absorption and lack of trans-BBB permeability. MTT showed significant inhibitory effects against promastigotes. CuDMBP significantly increased the level of cellular IL-12 expression (p < 0.05), while the upregulation observed in the expression of iNOS was considered not significant (p > 0.05). It decreased the expression of IL-10 significantly (p < 0.05). Findings demonstrated that CuDMBP deserves to be introduced as a leishmanicidal candidate provided further studies are carried out.

Item Type: Article
Creators:
CreatorsEmail
Mirzaei, M.UNSPECIFIED
Sharifi, I.UNSPECIFIED
Mohammad-Rafi, F.UNSPECIFIED
Anjomshoa, M.UNSPECIFIED
Abiri, A.UNSPECIFIED
Moqaddari, A. H.UNSPECIFIED
Nooshadokht, M.UNSPECIFIED
Raiesi, O.UNSPECIFIED
Amirheidari, B.UNSPECIFIED
Keywords: Leishmania major Copper Dimethyl bipyridine Cytotoxicity Gene expression Cytokine protein docking glide Biochemistry & Molecular Biology Chemistry
Divisions:
Page Range: p. 10
Journal or Publication Title: Journal of Inorganic Biochemistry
Journal Index: ISI
Volume: 245
Identification Number: https://doi.org/10.1016/j.jinorgbio.2023.112245
ISSN: 0162-0134
Depositing User: مهندس مهدی شریفی
URI: http://eprints.medilam.ac.ir/id/eprint/4436

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