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.

Nontargeted metabolomics approach to determine metabolites profile and antioxidant study of Tropical Almond (Terminalia catappa L.) fruit peels using GC-QTOF-MS and LC-QTOF-MS.

The objective of the present study was to identify the metabolome pattern and study the biological efficacy of Almond (Terminalia catappa L.) peels. In the present study, metabolite profiling was carried out using GC-QTOF-MS and LC-QTOF-MS techniques, from the potent extract showed highest antioxidant efficacy. Antioxidant efficacy of the various extracts derived by six different extraction methods was assessed by different assays viz. 2,2-diphenyl-1-picrylhydrazyl, superoxide, 2,2'-Azino-bis-(3-ethyl)benzothiazoline)-6-sulfonic acid diammonium salt radical cation inhibition assays and ferric reducing antioxidant power. The methanolic maceration extract showed significant antioxidant activity in all assays and richest source of flavonoid content. The results showed that the extraction method significantly altered the antioxidant activity. The correlation between the antioxidant activities and total flavonoid content were ranging between 0.939 to 0.628. Methanolic maceration extraction method proved to be the best extraction method for the extraction of antioxidant. During the metabolite profiling employed by GC-QTOF-MS and LC-QTOF-MS and total 24 and 53 compounds belongs to different groups were detected and identified, will help to uncover the relation with potent antioxidant activity.

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.

Acute oral toxicity of Polyalthia longifolia var. pendula leaf extract in Wistar albino rats.

CONTEXT: Polyalthia longifolia (Sonn.) Thw. var. pendula (Annonaceae), a tall evergreen tree, is cultivated all over India. The plant is used in traditional systems of medicine for the treatment of fever, skin diseases, and hypertension. OBJECTIVE: The present study evaluated the acute oral toxicity of Polyalthia longifolia var. pendula leaf extract in Wistar albino rats. MATERIAL AND METHODS: The parameters evaluated daily after oral drug administration of the extract (540, 1080, 2160 and 3240 mg/kg body weight) were mortality, signs of toxicity, feed and water consumption and body weight changes up to 14 days. The effect of different doses of the extract on organ weight, biochemical and hematological parameters were evaluated on the 15th day. RESULTS AND CONCLUSION: Methanol extract of Polyalthia longifolia leaf up to the dose level 3240 mg/kg body weight did not produce any toxic effects or deaths; the extract was well tolerated by the rats. It did not alter body weight, feed and water consumption. The organ weight, biochemical and hematological analysis did not show any dose-dependent changes in any of the parameters examined in animals of both sexes. The acute oral administration of the methanol extract of Polyalthia longifolia leaf was not toxic and safe in a single dose.

Assessment of effect of hydroalcoholic and decoction methods on extraction of antioxidants from selected Indian medicinal plants.

OBJECTIVE: To assess the effects of extraction methods on antioxidant activities of selected Indian medicinal flora. METHODS: Different parts of plants were extracted by hydroalcoholic and decoction methods using water and various concentrations of methanol (ME) viz. 75%, 50% and 25% ME. The antioxidant activity of all the different extracts was evaluated using two different antioxidant assays viz. 2,2-diphenyl-1-picryl hydrazyl (DPPH) free radical scavenging assay and superoxide anion radical scavenging assay. Total phenol and flavonoid content was also estimated. RESULTS: The results showed that the extracting solvent significantly altered the antioxidant property estimations of screened plants. High correlations between phenolic compositions and antioxidant activities of extracts were observed. High levels of antioxidant activities were detected in Manilkara zapota (M. zapota) as compared with other screened plants. CONCLUSIONS: The results obtained appear to confirm the effect of different methods on extraction of antioxidants and antioxidant property of M. zapota.

Protective effect of Polyalthia longifolia var. pendula leaves on ethanol and ethanol/HCl induced ulcer in rats and its antimicrobial potency.

OBJECTIVE: To explore antiulcer and antimicrobial properties of methanolic extract of Polyalthia longifolia var. pendula. METHODS: Gastroprotective potential of Polyalthia longifolia was studied on ethanol and ethanol/HCl induced ulcers at 2 different doses (270 and 540 mg/kg/body weight). Antimicrobial efficacy of Polyalthia longifolia (25 mg/mL) was also studied against six gram positive, seven gram negative bacteria and five fungi by agar well diffusion method. Minimum inhibitory concentration was determined by agar well diffusion method in two fold serial dilution, in the range of 97-25,000 µg/mL. RESULTS: The reduction of ulcer index in Polyalthia longifolia treated animals was found to be statistically significant with respect to control animals. The Polyalthia longifolia exhibited ulcer protection activity in dose dependent manner and was also better than the standard. In antimicrobial activity, gram positive bacteria were more susceptible to Polyalthia longifolia than gram negative bacteria and fungal strains. CONCLUSIONS: Results obtained confirm the antiulcer and antimicrobial potential of the Polyalthia longifolia.

Antioxidative and antibacterial effects of seeds and fruit rind of nutraceutical plants belonging to the Fabaceae family.

In the present study, the seeds and fruit rind of six plants of the Fabaceae family were selected to evaluate their potential as antioxidant and antibacterial agents. The dried powders were individually extracted with various organic solvents by the cold percolation method, were evaluated for antibacterial activity and methanol extracts used for antioxidant activities. Total phenol, protein and sugar contents were also measured. Antioxidant activities were measured by DPPH free radical scavenging activity, superoxide anion radical scavenging activity and reducing capacity assessment. Antibacterial activity was measured by the agar well diffusion method against four Gram positive and four Gram negative bacteria. The methanol extract of the fruit rind of C. indica showed the maximum DPPH free radical scavenging activity, superoxide anion radical scavenging activity, a high reducing capacity assessment and also had the highest total phenol content. There was a direct correlation between the phenol content and the antioxidant activity. The antibacterial activity of all the extracts was more pronounced on Gram positive bacteria than on Gram negative bacteria. Thus, the fruit rind of C. indica showed the best antioxidant and antibacterial activities.