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, 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.

High affinity interaction of Solanum tuberosum and Brassica juncea residue smoke water compounds with proteins involved in coronavirus infection.

The world is in an immediate need of treatment for coronavirus disease (COVID-19). Chronic exposure of hydroxychloroquine in the treatment of COVID-19 may have multiple adverse effects on human physiology, such as cardiac arrhythmias. Natural compounds need to be evaluated as treatment and preventive agents in coronavirus infection. A total of 30 compounds of Solanum tuberosum and Brassica juncea residue smoke water were selected for the virtual screening against SARS-CoV-1, SARS-CoV-2 and cellular proteins involved in the mechanism of infection. Docking analysis identified lead molecules with favorable binding energy, number of poses and hydrogen bond interactions, which indicates the effective modulation of ACE2 and TMPRSS2 receptors. Results indicated (a) curcumenol, (b) N-desmethylselegiline, (c) phentermine and (d) sphingolipid derivatives as a selective and potent candidates in comparison to hydroxychloroquine for COVID-19 treatment. Our in silico findings, therefore, warrant further in vitro validations of the selected compounds for the discovery of novel preventive and therapeutic drug against SARS-CoV-2 infection.

Inhibition of microbial pathogens using fruit and vegetable peel extracts.

The aim of the present work is to evaluate the antimicrobial potency of some vegetable and fruit peels. The extraction was done by individual cold percolation method using various solvents with increasing polarity (Hexane, ethyl acetate, acetone, methanol and aqueous). The antimicrobial activity was done by agar well diffusion assay against five Gram positive bacteria, five Gram negative bacteria and four fungi. All extracts demonstrated varied level of antimicrobial activity. The peel extracts showed highest zone of inhibition against Gram negative bacteria as compared to Gram positive bacteria and fungi. Amongst studied peel extracts Citrus limon followed by Manilkara zapota and Carica papaya showed good antimicrobial activity indicating its potency as a promising source of natural antimicrobics. The results confirm the belief that agro waste can be therapeutically used.