Uvarinol and Dichamanetin Derived from Uvaria chamae as Potential Dual-Site Inhibitors Against PBP2a in Methicillin Resistant Staphylococcus aureus: An In Silico Study

Pharmaceuticals, Год журнала: 2025, Номер 18(4), С. 529 - 529

Опубликована: Апрель 4, 2025

Background/Objectives: Methicillin-resistant Staphylococcus aureus (MRSA) is one of the resistant pathogenic microorganisms that poses a global health threat due to its resistance β-lactam antibiotics where protein penicillin-binding 2a (PBP2a) plays crucial role in resistance. This study explores potential phytochemicals from Uvaria chamae, plant with known medicinal properties, serve as dual-site inhibitors PBP2a, targeting both active and allosteric sites. Methods: Phytochemicals previously identified U. chamae were subjected molecular docking dynamics simulations evaluate their binding affinities stability at PBP2a’s The compounds’ pharmacokinetic profiles predicted silico using SwissADME tools. Root-mean-square deviation (RMSD), radius gyration, free energy analyzed for dynamic stability. Results: Among evaluated compounds, Uvarinol Dichamanetin demonstrated high compared co-crystallized ligand standard like ceftaroline. exhibited highest affinity sites, score −14.94 kcal/mol inhibition constant (Ki) 0.01 nM. Molecular further confirmed robust Dichamanetin, indicated by consistently lower RMSD values relative ligand. Pharmacokinetic predictions revealed favorable drug-likeness low toxicity, although showed limited gastrointestinal absorption. Conclusions: show promise PBP2a inhibitors, offering novel strategy combat MRSA Their structural properties make them viable candidates development, though experimental validation formulation optimization are necessary overcome bioavailability challenges.

Язык: Английский

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Computational Investigation of the Therapeutic Potential of Detarium senegalense in the Management of Erectile Dysfunction

International Journal of Molecular Sciences, Год журнала: 2024, Номер 25(22), С. 12362 - 12362

Опубликована: Ноя. 18, 2024

Erectile dysfunction (ED) is a multifactorial social problem affecting men worldwide. While phosphodiesterase type 5 inhibitors (PDE5) like sildenafil are commonly used, they often present side effects, underscoring the need for alternative therapies. Therefore, this study investigated potential of phytochemicals from

Язык: Английский

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Antibacterial, Antibiofilm Activities and Toxicity of <i>Uvaria chamae</i> P. Beauv (Annonaceae)

Nigerian Journal of Pharmaceutical Research, Год журнала: 2024, Номер 20(1), С. 91 - 98

Опубликована: Июль 22, 2024

Background: Bacteria biofilms are a serious global health concern. The rapid increase of antimicrobial resistance in diarrheagenic bacteria due to biofilm formation has limited the clinical usefulness some antibiotics circulation. Objectives: Uvaria chamae shown broad spectrum antibacterial activity, hence need study its antibiofilm activity against enteroaggregative Escherichia coli (EAEC) strains implicated paediatric diarrhoea. Methods: Samples authenticated U. root, stem and leaf were collected, air-dried, ground extracted by cold maceration dichloromethane methanol separately. EAEC tested were; O42, DH5α, MN5DE, D25D D28I. plant extracts subjected quantitative qualitative phytochemical screening 50% lethality (LC50) brine shrimp assay carried out. Extracts screened for using agar diffusion method, while dilution broth methods used determine minimum inhibitory bactericidal concentrations, respectively. Biofilm inhibition active was investigated crystal violet method. Results: All multi-drug resistant, but susceptible gentamicin azithromycin. Dichloromethane extract (DLE) (MLE) inhibited growth with MIC MLE D28I being 3.75 mg/mL. percentage MND5E 72%, 74.5%, 63%, Alkaloids most abundant (MLE). had LC50 >1000 μg/ mL. Conclusion: is non-toxic possesses potential that could be further developed as natural remedy

Язык: Английский

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Acute and subchronic toxicological profile of Ziziphus jujuba Mill. bark methanolic extract toward Swiss albino rats

South African Journal of Botany, Год журнала: 2024, Номер 174, С. 841 - 849

Опубликована: Окт. 4, 2024

Язык: Английский

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