Synthesis, Biological and Molecular Docking Studies of Thiazole-Thiadiazole derivatives as potential Anti-Tuberculosis Agents.
Chem Biodivers
; 21(6): e202400496, 2024 Jun.
Article
em En
| MEDLINE
| ID: mdl-38700369
ABSTRACT
Tuberculosis remains a global health threat, with increasing infection rates and mortality despite existing anti-TB drugs. The present work focuses on the research findings regarding the development and evaluation of thiadiazole-linked thiazole derivatives as potential anti-tuberculosis agents. We present the synthesis data and confirm the compound structures using spectroscopic techniques. The current study reports twelve thiazole-thiadiazole compounds (5 a-5 l) for their anti-tuberculosis and related bioactivities. This paper emphasizes compounds 5 g, 5 i, and 5 l, which exhibited promising MIC values, leading to further in silico and interaction analysis. Pharmacophore mapping data included in the present analysis identified tubercular ThyX as potential drug targets. The compounds were evaluated for anti-tubercular activity using standard methods, revealing significant MIC values, particularly compound 5 l, with the best MIC value of 7.1285â
µg/ml. Compounds 5 g and 5 i also demonstrated moderate to good MIC values against M.â
tuberculosis (H37Ra). Structural inspection of the docked poses revealed interactions such as hydrogen bonds, halogen bonds, and interactions containing Pi electron cloud, shedding light on conserved interactions with residues like Argâ
95, Cysâ
43, Hisâ
69, and Argâ
87 from the tubercular ThyX enzyme.
Palavras-chave
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Tiadiazóis
/
Tiazóis
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Testes de Sensibilidade Microbiana
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Simulação de Acoplamento Molecular
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Mycobacterium tuberculosis
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Antituberculosos
Limite:
Humans
Idioma:
En
Ano de publicação:
2024
Tipo de documento:
Article