ESI-LC-MS/MS based comparative multivariate metabolomic and biological profiling with dynamic molecular docking of Gmelina arborea Roxb different organs

El Sayed, Abeer M.; El Hawary, Seham; Elimam, Hanan; Saleh, Abdulrahman M.; Zokalih, Amaal H.; Mohyeldin, Mohamed M.; Bassam, Samar M.

doi:10.1016/j.fitote.2023.105540

Cited by 4 publications

(2 citation statements)

References 56 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…After completing the molecular docking, 20 positions were generated. The optimal orientations were then obtained, and affinity scores and RMSD values were compiled [ 59 ].…”

Section: Methodsmentioning

confidence: 99%

The Potential Effects of Quercetin-Loaded Nanoliposomes on Amoxicillin/Clavulanate-Induced Hepatic Damage: Targeting the SIRT1/Nrf2/NF-κB Signaling Pathway and Microbiota Modulation

et al. 2023

Self Cite

View full text Add to dashboard Cite

Amoxicillin/clavulanate (Co-Amox), a commonly used antibiotic for the treatment of bacterial infections, has been associated with drug-induced liver damage. Quercetin (QR), a naturally occurring flavonoid with pleiotropic biological activities, has poor water solubility and low bioavailability. The objective of this work was to produce a more bioavailable formulation of QR (liposomes) and to determine the effect of its intraperitoneal pretreatment on the amelioration of Co-Amox-induced liver damage in male rats. Four groups of rats were defined: control, QR liposomes (QR-lipo), Co-Amox, and Co-Amox and QR-lipo. Liver injury severity in rats was evaluated for all groups through measurement of serum liver enzymes, liver antioxidant status, proinflammatory mediators, and microbiota modulation. The results revealed that QR-lipo reduced the severity of Co-Amox-induced hepatic damage in rats, as indicated by a reduction in serum liver enzymes and total liver antioxidant capacity. In addition, QR-lipo upregulated antioxidant transcription factors SIRT1 and Nrf2 and downregulated liver proinflammatory signatures, including IL-6, IL-1β, TNF-α, NF-κB, and iNOS, with upregulation in the anti-inflammatory one, IL10. QR-lipo also prevented Co-Amox-induced gut dysbiosis by favoring the colonization of Lactobacillus, Bifidobacterium, and Bacteroides over Clostridium and Enterobacteriaceae. These results suggested that QR-lipo ameliorates Co-Amox-induced liver damage by targeting SIRT1/Nrf2/NF-κB and modulating the microbiota.

show abstract

“…After completing the molecular docking, 20 positions were generated. The optimal orientations were then obtained, and affinity scores and RMSD values were compiled [ 59 ].…”

Section: Methodsmentioning

confidence: 99%

The Potential Effects of Quercetin-Loaded Nanoliposomes on Amoxicillin/Clavulanate-Induced Hepatic Damage: Targeting the SIRT1/Nrf2/NF-κB Signaling Pathway and Microbiota Modulation

et al. 2023

Self Cite

View full text Add to dashboard Cite

show abstract

“…[35b] The G. arborea methanolic stem bark extract was previously reported to exhibit an inhibitory activity of IC 50 , 351.81 � 12.7 μg/mL. [40] Glucose Uptake Assay When yeast cells were treated with G. arborea stem barkderived aqueous extract and GAEÀ CSÀ TPP, the glucose uptake increased along with the increased concentration. The highest glucose adsorption was shown when the glucose concentration was 5 mM.…”

Section: Dipeptidyl Peptidase IV (Dpp-iv) Inhibitory Activitymentioning

confidence: 99%

Development, Characterization, in vitro Antidiabetic Activity of Chitosan−tripolyphosphate Nanoparticles Encapsulating Gmelina arborea Roxb. and Spondias pinnata (L.f) Kurz Aqueous Extracts

Wadasinghe,

Kalansuriya,

Attanayake

2023

ChemistrySelect

View full text Add to dashboard Cite

Nanoencapsulation is a promising strategy for the development of novel therapeutic agents from crude aqueous extracts derived from Gmelina arborea Roxb. and Spondias pinnata (L.f) Kurz stem bark against type 2 diabetes mellitus. In this study, G. arborea and S. pinnata aqueous extracts encapsulated chitosan−tripolyphosphate nanoparticles (GAE−CS−TPP, SAE−CS−TPP) were prepared following the ionic gelation method and were characterized via various methods. The prepared nanoparticles were evaluated for their in vitro antidiabetic activity following the reported procedures. The antidiabetic potential of the GAE−CS−TPP and SAE−CS−TPP nanoparticles were evaluated against α‐amylase, α‐glucosidase, DPP‐IV enzymes, glucose uptake, and glucose adsorption assays. SEM analysis revealed that the GAE−CS−TPP and SAE−CS−TPP were spherical‐shaped with an average diameter of 138±30 nm and 129±19 nm respectively. The encapsulation efficiencies and the loading capacities of GAE−CS−TPP and SAE−CS−TPP were (57.64±2.38 % and 0.25±0.07 %) and (68.21±0.66 % and 0.79±0.17 %) respectively. The α‐glucosidase, DPP‐IV enzyme inhibitory activities (8.09±0.99 and 7.95±0.68 mg/mL,) of GAE−CS−TPP nanoparticles were more potent than that of G. arborea aqueous extract by 3.89 and 3.12 folds respectively. In conclusion, GAE−CS−TPP and SAE−CS−TPP nanoparticles exert antidiabetic activity to be used in pharmaceutical formulations to combat hyperglycemia in diabetes.

show abstract

Standardized Eucalyptus maculata (Corymbia maculata) Resin Extract: Metabolomic Profiling, In Vitro and In Silico Study of Anti‐HSV Activity

Bassam,

Abdelwahab,

Teleb

et al. 2024

Chemistry & Biodiversity

View full text Add to dashboard Cite

Recent episodes of viral pandemics have led to a quest for new drugs to act on emerging targets. Most challenging viruses are only mutants of already known viruses. Here comes the role of metabolomics in investigating natural secondary metabolites as sustainable antiviral drug candidates. Resins are natural plant products having the advantage of being concentrated and consisting of precious terpenoids, phenolics and flavonoids, known for their anti‐pathogen activity.  This study aimed at investigation of the major phytoconstituents in the Eucalyptus maculata (EM) resin using high resolution LC‐MS/MS and investigating its antiviral potential. In vitro screening of the standardized EM antiviral activity was performed. High resolution LC‐MS/MS analysis was done for the extract followed by investigation of the possible active metabolites through molecular docking techniques against two viral protein targets; herpes simplex virus glycoprotein D (HSV gD) and BTLA/HVEM complex. The evaluation in negative and positive modes identified 29 substances and revealed the prevalence of coumaryl and galloyl derivatives, in addition to kaempferol and aromadendrin derivatives. Antiviral in‐vitro screening led to the conclusion of the promising effect of the resin against HSV which was further confirmed through molecular docking. EM resin represents a future sustainable drug discovery.

show abstract

ESI-LC-MS/MS based comparative multivariate metabolomic and biological profiling with dynamic molecular docking of Gmelina arborea Roxb different organs

Cited by 4 publications

References 56 publications

The Potential Effects of Quercetin-Loaded Nanoliposomes on Amoxicillin/Clavulanate-Induced Hepatic Damage: Targeting the SIRT1/Nrf2/NF-κB Signaling Pathway and Microbiota Modulation

The Potential Effects of Quercetin-Loaded Nanoliposomes on Amoxicillin/Clavulanate-Induced Hepatic Damage: Targeting the SIRT1/Nrf2/NF-κB Signaling Pathway and Microbiota Modulation

Development, Characterization, in vitro Antidiabetic Activity of Chitosan−tripolyphosphate Nanoparticles Encapsulating Gmelina arborea Roxb. and Spondias pinnata (L.f) Kurz Aqueous Extracts

Standardized Eucalyptus maculata (Corymbia maculata) Resin Extract: Metabolomic Profiling, In Vitro and In Silico Study of Anti‐HSV Activity

Contact Info

Product

Resources

About