In vitro and in silico evaluation of the anti-leishmania activity of synthetic chalcones

被引：0

作者：

Leite, Fernando Ferreira ^{[1
]}

Rodrigues, Luis Cezar ^{[2
]}

de Oliveira, Bruno Hanrry Melo ^{[1
]}

Duarte, Gabrielly Diniz ^{[2
]}

Ferreira, Maria Denise Leite ^{[1
]}

de Sousa, Natalia Ferreira ^{[1
]}

Vanderley, Shayenne Eduarda Ramos ^{[1
,3
]}

Cardoso, Leonardo Lima ^{[1
,3
]}

Keesen, Tatjana Souza Lima ^{[1
,3
]}

de Araujo, Rodrigo Santos Aquino ^{[1
,4
]}

Scotti, Luciana ^{[1
]}

Scotti, Marcus Tullius ^{[1
]}

Mendonca-Junior, Francisco Jaime Bezerra ^{[1
,4
]}

机构：

[1] Univ Fed Paraiba, Postgrad Program Nat & Synthet Bioact Prod, Joao Pessoa, Brazil

[2] Univ Fed Paraiba, Postgrad Program Dev & Innovat Drugs & Med, Joao Pessoa, Brazil

[3] Univ Fed Paraiba, Dept Cellular & Mol Biol, Lab Infect Dis Immunol, Joao Pessoa, PB, Brazil

[4] State Univ Paraiba, Dept Biol Sci, Synth & Drug Delivery Lab, Joao Pessoa, Brazil

来源：

NATURAL PRODUCT RESEARCH | 2024年

关键词：

Chalcones; anti-leishmania activity; cytotoxicity; molecular docking; molecular dynamics; MEAN-SQUARE-DEVIATION; CYP51; TARGETS;

D O I：

10.1080/14786419.2024.2401499

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

Leishmaniasis is a group of neglected, vector-borne infectious diseases that affect millions of people around the world. The medications available for its treatment, especially in cases of visceral leishmaniasis, are old, outdated and have serious side effects. In this work, 10 chalcones were synthesised and evaluated in vitro against promastigotes and axenic amastigotes of Leishmania infantum. Compounds CP04 and CP06 were the most promising, respectively presenting IC50 values = 13.64 +/- 0.25 and 11.19 +/- 0.22 mu M against promastigotes, and IC50 = 18.92 +/- 0.05 and 22.42 +/- 0.05 mu M against axenic amastigotes. Only compound CP04 did not show cytotoxicity against peripheral blood mononuclear cells (PBMCs). Molecular docking studies conducted with sterol 14-alpha demethylase (CYP-51) (PDB: 3L4D) and trypanothione reductase (PDB: 5EBK) enzymes from L. infantum evidenced the great affinity of compound CP04 for these targets, presenting Moldock score values of -94.0758 and -50.5692 KJ/mol-1.

引用

页数：12

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