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1.
Sci Rep ; 14(1): 17338, 2024 07 28.
Artigo em Inglês | MEDLINE | ID: mdl-39069559

RESUMO

Α-glucosidase inhibition can be useful in the management of carbohydrate-related diseases, especially type 2 diabetes mellitus. Therefore, in this study, a new series of 6-chloro-2-methoxyacridine bearing different aryl triazole derivatives were designed, synthesized, and evaluated as potent α-glucosidase inhibitors. The most potent derivative in this group was 7h bearing para-fluorine with IC50 values of 98.0 ± 0.3 µM compared with standard drug acarbose (IC50 value = 750.0 ± 10.5 µM). A kinetic study of compound 7h revealed that it is a competitive inhibitor against α-glucosidase. Molecular dynamic simulations of the most potent derivative were also executed and indicated suitable interactions with residues of the enzyme which rationalized the in vitro results.


Assuntos
Acridinas , Inibidores de Glicosídeo Hidrolases , Simulação de Dinâmica Molecular , Triazóis , alfa-Glucosidases , Inibidores de Glicosídeo Hidrolases/farmacologia , Inibidores de Glicosídeo Hidrolases/química , Inibidores de Glicosídeo Hidrolases/síntese química , Triazóis/química , Triazóis/farmacologia , Triazóis/síntese química , alfa-Glucosidases/metabolismo , alfa-Glucosidases/química , Acridinas/química , Acridinas/farmacologia , Acridinas/síntese química , Cinética , Simulação de Acoplamento Molecular , Relação Estrutura-Atividade , Humanos
2.
Sci Rep ; 14(1): 388, 2024 01 03.
Artigo em Inglês | MEDLINE | ID: mdl-38172167

RESUMO

Regarding the important role of α-glucosidase enzyme in the management of type 2 diabetes mellitus, the current study was established to design and synthesize aryl-quinoline-4-carbonyl hydrazone bearing different 2-methoxyphenoxyacetamide (11a-o) and the structure of all derivatives was confirmed through various techniques including IR, 1H-NMR, 13C-NMR and elemental analysis. Next, the α-glucosidase inhibitory potentials of all derivatives were evaluated, and all compounds displayed potent inhibition with IC50 values in the range of 26.0 ± 0.8-459.8 ± 1.5 µM as compared to acarbose used as control, except 11f and 11l. Additionally, in silico-induced fit docking and molecular dynamics studies were performed to further investigate the interaction, orientation, and conformation of the newly synthesized compounds over the active site of α-glucosidase.


Assuntos
Diabetes Mellitus Tipo 2 , Quinolinas , Humanos , Inibidores de Glicosídeo Hidrolases/farmacologia , Inibidores de Glicosídeo Hidrolases/química , Simulação de Dinâmica Molecular , alfa-Glucosidases/metabolismo , Hidrazonas/farmacologia , Hidrazonas/química , Simulação de Acoplamento Molecular , Saccharomyces cerevisiae/metabolismo , Relação Estrutura-Atividade , Quinolinas/química , Cinética , Estrutura Molecular
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