Investigating the anti-cancer compounds from Calliandra harrisii for precision medicine in pancreatic cancer via in-silico drug design and GC-MS analysis.
Z Naturforsch C J Biosci
; 79(7-8): 209-220, 2024 Jul 26.
Article
em En
| MEDLINE
| ID: mdl-38635803
ABSTRACT
Pancreatic cancer is a fatal illness caused by mutations in multiple genes. Pancreatic cancer damages the organ that helps in digestion, resulting in symptoms including fatigue, bloating, and nausea. The use of medicinal plants has been crucial in the treatment of numerous disorders. The medicinal plant Calliandra Harrisi has been widely exploited for its possibilities in biology and medicine. The current study aimed to assess the biopotential of biologically active substances against pancreatic cancer. The GC-MS data of these phytochemicals from Calliandra Harrisi were further subjected to computational approaches with pancreatic cancer genes to evaluate their potential as therapeutic candidates. Molecular docking analysis revealed that N-[Carboxymethyl] maleamic acid is the leading molecule responsible for protein denaturation inhibition, having the highest binding affinity of 6.8â¯kJ/mol among all other compounds with KRAS inflammatory proteins. Furthermore, ADMET analysis and Lipinski's rule validation were also performed revealing its higher absorption in the gastrointestinal tract. The results of the hepatotoxicity test demonstrated that phytochemicals are non-toxic, safe to use, and do not cause necrosis, fibrosis, or vacuolar degeneration even at excessive levels. Calliandra Harrisi has phytoconstituents that have a variety of pharmacological uses in consideration.
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Base de dados:
MEDLINE
Assunto principal:
Neoplasias Pancreáticas
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Desenho de Fármacos
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Simulação de Acoplamento Molecular
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Cromatografia Gasosa-Espectrometria de Massas
Idioma:
En
Revista:
Z Naturforsch C J Biosci
Ano de publicação:
2024
Tipo de documento:
Article
País de afiliação:
Paquistão