Introduction Rhizophora apiculata Blume is a mangrove species rich in polyphenolic secondary metabolites, including flavonoids, phenolic acids, and tannins, which are known to exhibit antibacterial activity. The development of topical gel formulations containing these bioactive compounds may provide a promising alternative approach for the management of skin and wound infections. This study aimed to develop and evaluate a standardized topical gel formulation containing R. apiculata Blume leaf extract and to assess its physicochemical characteristics, phytochemical content, and antibacterial activity. Methods Ethanolic leaf extract of R. apiculata Blume was incorporated into gel formulations at concentrations of 3%, 5%, and 7% (w/w). The resulting formulations were evaluated for physicochemical properties, including organoleptic characteristics, homogeneity, spreadability, adhesiveness, pH, and viscosity. Quantitative determination of flavonoids (Quercetin Equivalent Flavonoids, QEF), total phenolics (Gallic Acid Equivalent Phenolics, GAEP), and tannins (Tannic Acid Equivalent Tannins, TAET) was performed using UV–Vis spectrophotometry. Antibacterial activity was assessed against Staphylococcus aureus , Staphylococcus epidermidis , Escherichia coli , and Pseudomonas aeruginosa using the agar well diffusion method, with Bioplacenton ® gel as a positive control. Data were analyzed using one-way analysis of variance (ANOVA) followed by Tukey’s HSD post hoc test, with p < 0.05 considered statistically significant. Results All formulations exhibited acceptable physicochemical characteristics, including homogeneous yellowish-green appearance, characteristic odor, spreadability ranging from 4.36–4.90 cm, adhesiveness of 31.67–38.50 s, skin-compatible pH values (6.36–6.70), and viscosity ranging from 125.83–175.00 Pa·s. Quantitative phytochemical analysis demonstrated a concentration-dependent increase in flavonoid, phenolic, and tannin contents, with the 7% formulation showing the highest QEF (0.5898 ± 0.0025 mg QE/g gel), GAEP (0.4395 ± 0.0067 mg GAE/g gel), and TAET (0.2845 ± 0.0025 mg TAE/g gel) values ( p < 0.001). All formulations exhibited antibacterial activity against the tested bacterial strains. The 7% gel formulation produced the largest inhibition zones against E. coli (18.02 ± 0.41 mm), S. aureus (14.94 ± 0.30 mm), S. epidermidis (13.82 ± 0.27 mm), and P. aeruginosa (24.76 ± 0.21 mm), indicating enhanced antibacterial efficacy with increasing extract concentration. Discussion The observed concentration-dependent increase in antibacterial activity may be associated with the higher levels of flavonoids, phenolics, and tannins present in the formulations. The favorable physicochemical properties of the gels further support their suitability for topical application. Among the tested formulations, the 7% gel demonstrated the most promising overall performance in terms of phytochemical content and antibacterial activity. Conclusion R. apiculata Blume leaf extract was successfully formulated into a topical gel with desirable physicochemical characteristics and significant antibacterial activity against both Gram-positive and Gram-negative bacteria. The findings support the potential application of R. apiculata leaf extract as a natural source for topical antibacterial formulations, with the 7% formulation showing the most favorable characteristics and warranting further investigation.
IntroductionThe emergence of antimicrobial resistance (AMR) highlights the need for innovative chemical scaffolds that disrupt bacterial virulence and replication mechanisms. Goniothalamin is a styryl lactone with some potential, but its molecular mechanisms on clinical pathogens are still unknown. The goal of this study was to establish the feasibility of goniothalamin as a medicinal chemistry lead through the study of its interactions with the key bacterial proteins, agrA and ftsZ, using molecular docking. MethodsTarget prediction was performed using SEA Search. Functional roles and virulence were assessed using VICMPred and VirulentPred. Molecular docking for binding affinities was performed using SwissDock/AutoDock Vina, and immunogenicity was assessed via reverse vaccinology (IEDB). Selectivity was tested against human JAK2. ResultsGoniothalamin had high affinity values for S. aureus agrA (-4.935 kcal/mol) and E. coli ftsZ (-4.739 kcal/mol). Interactions were primarily stabilized through a dense network of hydrophobic contacts. Reverse vaccinology exposed several highly antigenic epitopes, including the MKIFICEDDPKQREN peptide (score = 0.9061). DiscussionThe way goniothalamin interacts with molecules shows it achieves stability by fitting securely into the non-polar spaces of its targets. By blocking a part of the agrA protein, this compound could work as an agent that reduces the virulence of pathogens without putting too much pressure on the pathogens to develop resistance. At the same time, its ability to trigger a strong immune response suggests it could be used in combination with other methods to prevent infections. ConclusionGoniothalamin is a promising dual-target anti-virulence and replication-inhibitory structural class for rational drug design against MDR pathogens.
Global life expectancy has increased from 51 to 73 years over the last 60 years, demonstrating a longer lifespan for individuals worldwide. Although this has raised concerns about a rise in age-related disorders, current evidence suggests that mortality from these conditions has declined between 1990 and 2017, demonstrating that older people are generally healthier than ever. On the other hand, chronic diseases such as Alzheimer’s disease, Type 2 diabetes, Osteoarthritis, and Cardiovascular disease are still affecting millions, imposing a substantial burden on healthcare systems and caregivers. Current treatments are limited by side effects, regimen complexity, and modest effectiveness. Kratom ( Mitragyna speciosa ), a plant native to Southeast Asia, has been used in traditional medicine for many years. Rural communities have used its leaves either by chewing them or brewing them as tea for pain relief, blood glucose regulation, and overall health. Its primary active compounds, mitragynine and 7-hydroxymitragynine, exert their pharmacological effects by interacting with opioid receptors, offering analgesic and mood-enhancing properties. Recent studies suggest that Kratom may exhibit neuroprotective and anti-inflammatory properties, highlighting its therapeutic potential in age-related disorders. Despite its pharmacological properties, understanding of Kratom’s efficacy and safety is limited. Current evidence is primarily based on preclinical studies with limited clinical data; the long-term safety profile has not yet been established, especially regarding herb-drug interactions in older adults who usually take multiple medications. This review aims to explore the therapeutic potential of Kratom in supporting healthy ageing and managing age-related disorders. By examining both traditional uses and contemporary scientific evidence, this review provides a balanced view of its benefits and risks while identifying critical gaps to ensure its safe and effective use in elderly populations.
IntroductionBreast cancer is the second most diagnosed cancer worldwide, with WEE1 kinase recognized as a key regulator of tumor progression. Natural products, particularly plant-derived metabolites, offer promising scaffolds for the development of novel WEE1 inhibitors. Materials and MethodsEthanol extracts of Ampelocissus thyrsiflora (Blume) Planch, a North Sumatran endemic plant, were obtained via maceration and subjected to phytochemical screening, PASS prediction, and Lipinski’s Rule of Five evaluation. Molecular docking and 100 ns molecular dynamics (MD) simulations were performed to investigate ligand–protein interactions. Cytotoxicity was assessed using the MTT assay on MCF-7 breast cancer cells. ResultsPhytochemical analysis confirmed the presence of alkaloids, flavonoids, saponins, tannins, glycosides, and steroids. Fourteen compounds exhibited strong predicted biological activity, and thirteen fulfilled drug-likeness criteria. Based on binding affinity and interactions with key WEE1 residues, four compounds were selected for MD simulations. Three demonstrated favorable MM-PBSA binding energies and stable interactions with critical residues. The ethanol extract showed an IC50 of 2011.25 ± 42.71 µg/mL against MCF-7 cells. DiscussionThe computational results highlight the potential of A. thyrsiflora metabolites as multi-target inhibitors of WEE1 kinase. Although the obtained IC50 value is comparatively high, the result provides an important preliminary basis for subsequent investigations and potential optimization of its active constituents. ConclusionAlthough the ethanol extract of A. thyrsiflora exhibited a high in vitro IC50, the in silico results provide a strong rationale for further exploration of its metabolites as potential WEE1-targeted anticancer agents.
Introduction Cancer remains a leading global health challenge, with drug resistance, toxicity, and economic burden limiting the effectiveness of existing therapies. Matrix metalloproteinase-2 (MMP-2), a key gelatinase involved in extracellular matrix (ECM) degradation, plays a crucial role in cancer metastasis and represents a promising target for anticancer drug development. Materials and Methods This study focuses on designing novel MMP-2 inhibitors by employing a comprehensive 2D-Quantitative Structure-Activity Relationship (2D-QSAR) analysis of 71 pyrrolidine derivatives with reported anticancer activity. Docking studies using Autodock Vina software were performed, followed by ADMET analysis using the SwissADME server. Results A robust QSAR model was developed using multiple linear regression (MLR) analysis, demonstrating high reliability, statistical significance, and predictive accuracy ( r = 0.918, r 2 cv = 0.842, r 2 pred = 0.798). Discussion Based on QSAR insights, new pyrrolidine derivatives were designed, and their anticancer potential was evaluated through molecular docking studies against MMP-2 (PDB ID: 1HOV). ADMET analysis revealed favorable pharmacokinetic and toxicity profiles for all of the designed compounds. Docking studies showed strong binding affinities, highlighting the potential of these compounds as selective and potent MMP-2 inhibitors. Conclusion An integrative approach using QSAR modeling, molecular docking, and ADMET analysis provides a valuable framework for designing effective anticancer agents targeting MMP-2.
