Untargeted metabolomics-based identification of bioactive compounds from Mangifera indica L. seed extracts in drug discovery through molecular docking and assessment of their anticancer potential.
J Sci Food Agric
; 104(10): 5907-5920, 2024 Aug 15.
Article
em En
| MEDLINE
| ID: mdl-38416598
ABSTRACT
BACKGROUND:
Mangifera indica L. (mango), a medicinal plant rich in biologically active compounds, has potential to be used in disease-preventing and health-promoting products. The present investigation reveals and uncovers bioactive metabolites with remarkable therapeutic efficiency from mango (family Anacardiaceae) seeds.RESULTS:
Biological activity was determined by antimicrobial, antioxidant and anticancer assays, and metabolite profiling was performed on gas chromatography coupled to quadrupole time-of-flight mass spectrometry (GC-QTOF-MS) and liquid chromatography coupled to quadrupole time-of-flight mass spectrometry (LC-QTOF-MS) platforms. Validation of active metabolites was carried out by in silico molecular docking (Molinspiration Cheminformatics Server and PASS). Extracted and identified metabolites were screened; 54 compounds associated with various groups were selected for the in silico interaction study.CONCLUSIONS:
Molecular docking revealed lead molecules with a potential binding energy score, efficacy and stable modulation with a selected protein domain. Investigation, directed by in vitro and in silico analysis, confirms mango seeds as an excellent source of potential metabolites as a therapeutic agent. © 2024 Society of Chemical Industry.Palavras-chave
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Sementes
/
Extratos Vegetais
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Mangifera
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Descoberta de Drogas
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Metabolômica
/
Simulação de Acoplamento Molecular
Limite:
Humans
Idioma:
En
Revista:
J Sci Food Agric
/
J. sci. food agric
/
Journal of the science of food and agriculture
Ano de publicação:
2024
Tipo de documento:
Article
País de afiliação:
Índia