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

Background

Mangifera indica L. (mango), a medicinal plant rich in biologically active compounds have 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 the 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, its 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.

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