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
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Wiley
2024
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| author | Mital Kaneria Kalpna Rakholiya Kaushal R Bavaliya Mohit H Pandya Tahir N Sipai Sharmishtha A Vadher Margi Patel Virendra Kumar Yadav Raghu Solanki Sunita Patel Dipak Kumar Sahoo Ashish Patel |
| author_facet | Mital Kaneria Kalpna Rakholiya Kaushal R Bavaliya Mohit H Pandya Tahir N Sipai Sharmishtha A Vadher Margi Patel Virendra Kumar Yadav Raghu Solanki Sunita Patel Dipak Kumar Sahoo Ashish Patel Mital Kaneria Kalpna Rakholiya Kaushal R Bavaliya Mohit H Pandya Tahir N Sipai Sharmishtha A Vadher Margi Patel Virendra Kumar Yadav Raghu Solanki Sunita Patel Dipak Kumar Sahoo Ashish Patel |
| collection | Wiley Open Access |
| contents | 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 Kaneria Kalpna Rakholiya Kaushal R Bavaliya Mohit H Pandya Tahir N Sipai Sharmishtha A Vadher Margi Patel Virendra Kumar Yadav Raghu Solanki Sunita Patel Dipak Kumar Sahoo Ashish Patel Journal of the Science of Food and Agriculture AbstractBACKGROUNDMangifera 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.RESULTSBiological 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.CONCLUSIONSMolecular 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. 10.1002/jsfa.13421 http://onlinelibrary.wiley.com/termsAndConditions#vor |
| doi_str_mv | 10.1002/jsfa.13421 |
| format | Artículo Open Access |
| id | wiley_oa_10_1002_jsfa_13421 |
| institution | Wiley Open Access |
| license_str_mv | http://onlinelibrary.wiley.com/termsAndConditions#vor |
| publishDate | 2024 |
| publisher | Wiley |
| record_format | wiley_oa |
| spellingShingle | 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 Kaneria Kalpna Rakholiya Kaushal R Bavaliya Mohit H Pandya Tahir N Sipai Sharmishtha A Vadher Margi Patel Virendra Kumar Yadav Raghu Solanki Sunita Patel Dipak Kumar Sahoo Ashish Patel Journal of the Science of Food and Agriculture 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 Kaneria Kalpna Rakholiya Kaushal R Bavaliya Mohit H Pandya Tahir N Sipai Sharmishtha A Vadher Margi Patel Virendra Kumar Yadav Raghu Solanki Sunita Patel Dipak Kumar Sahoo Ashish Patel Journal of the Science of Food and Agriculture AbstractBACKGROUNDMangifera 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.RESULTSBiological 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.CONCLUSIONSMolecular 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. 10.1002/jsfa.13421 http://onlinelibrary.wiley.com/termsAndConditions#vor |
| title | 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 |
| topic | Journal of the Science of Food and Agriculture |
| url | https://scijournals.onlinelibrary.wiley.com/doi/10.1002/jsfa.13421 |