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.

Mital KaneriaKalpna RakholiyaKaushal R BavaliyaMohit H PandyaTahir N SipaiSharmishtha A VadherMargi PatelVirendra Kumar YadavRaghu SolankiSunita PatelDipak Kumar SahooAshish Patel

Published in: Journal of the science of food and agriculture (2024)

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.

Keyphrases

molecular docking
molecular dynamics simulations
drug discovery
mass spectrometry
human health
risk assessment
binding protein
small molecule
transcription factor
climate change
protein protein
gas chromatography mass spectrometry
tandem mass spectrometry