Bioactive Compounds of Sungkai (Peronema canescens Jack) as Natural Antiallergen: In Silico Study

Bioactive Compounds from Sungkai Leaves (Peronema canescens) as Candidate Allosteric Modulators of Superoxide Dismutase: An In silico Study

Bioactive compounds derived from medicinal plants have attracted considerable scientific interest because of their diverse biochemical properties and potential antioxidant-related activities. Peronema canescens is traditionally used in herbal medicine and contains phytochemical constituents with potential biological activity. In this study, an in silico approach was used to evaluate bioactive compounds from sungkai leaves for their potential to modulate superoxide dismutase (SOD) allosterically. This important antioxidant enzyme protects against oxidative stress. The study included Lipinski screening, bioavailability prediction, toxicity prediction, and molecular docking analysis targeting the predicted allosteric region of SOD. In addition, global and local chemical reactivity descriptors and bioactivity-related properties were analyzed to support preliminary structure–activity relationship (SAR) assessment. Among the screened compounds, CHEMBL1407860 demonstrated acceptable predicted pharmacokinetic and toxicity profiles. It showed a higher docking score at the predicted allosteric site of SOD than D-trehalose (6.128 kcal/mol vs 5.183 kcal/mol) within the YASARA scoring framework. Residue-interaction analysis indicated potential binding interactions near the enzyme's predicted allosteric region. However, these findings are based solely on computational prediction and do not confirm enzymatic activation or therapeutic efficacy. Therefore, CHEMBL1407860 may be considered a computationally prioritized candidate for further investigation as a possible SOD allosteric-binding compound. Additional molecular dynamics simulations, biochemical enzyme assays, and cellular studies are required to validate its biological activity and mechanism of action.

Effect of Aronia melanocarpa extracts on allergic responses in mast cells.

Computational Study of Flavonoid Compounds from Diplazium esculentum as Potential Anti-Acne Agents through Molecular Docking and ADMET Analysis

This computational study highlights the potential of flavonoid compounds from D. esculentum as promising natural candidates for anti-acne applications and supports the use of molecular docking and pharmacokinetic prediction as effective preliminary approaches for exploring drug potential.

Investigating the mechanism of action of the herbal pair Schizonepeta tenuifolia Briq. and Saposhnikovia Divaricata and their active components in common allergic skin diseases.

Allergic skin diseases (ASDs), including atopic dermatitis (AD), urticaria, and eczema, are common inflammatory skin disorders characterized by allergic responses, chronic progression, and frequent recurrence. In clinical practice, pharmacological agents such as antihistamines, glucocorticoids, and antibiotics are commonly used to relieve pruritus and inflammation. However, their relatively limited mechanisms of action, potential adverse effects after long-term use, and frequent symptom recurrence after withdrawal remain important clinical challenges. Traditional Chinese medicine (TCM)has attracted increasing attention because of its multi-component, multi-target, and multi-pathway regulatory characteristics. The herbal pair Schizonepeta tenuifolia Briq. -Saposhnikovia divaricata (ST-SD) has long been used to treat allergic and inflammatory skin conditions and exhibits anti-inflammatory, antipruritic, and anti-allergic effects. This review aims to systematically summarize the traditional applications, modern pharmacological evidence, active anti-allergic constituents, and molecular mechanisms of ST-SD and its active components in common ASDs. Particular attention is given to mechanisms involving inflammatory regulation, oxidative stress inhibition, immune modulation, barrier protection, and pruritus relief. Furthermore, the potential synergy between ST and SD is discussed in terms of complementary chemical constituents and convergent biological pathways. This review provides a mechanistic framework for understanding the therapeutic value of ST-SD in ASDs and offers a scientific basis for the discovery and development of natural anti-allergic agents.

Phytochemical Characterisation and LC-MS Profiling of Ziziphus mauritiana Leaf Extracts for Anti-inflammatory Potential

Background: Inflammation is the immune system’s first reaction to an injury or infection. Corticosteroids, immunosuppressants, and Non-Steroidal Anti-Inflammatory Drugs (NSAID) often used to treat inflammatory illnesses have serious adverse effects, such as cardiovascular, renal, and gastrointestinal damage. To lessen the negative effects of currently available medications, there is an urgent need to create innovative anti-inflammatory regimens derived from natural sources. Aim: The current study evaluated Ziziphus mauritiana for its anti-inflammatory potential, as it contains numerous bioactive constituents like phenolics, flavonoids, and saponins, which can contribute to the development of safer and cost-effective plant-based therapeutics for the treatment of inflammation. Methods: Methanol, hexane and ethyl acetate leaf extracts were evaluated for anti-inflammatory potential using LPS-stimulated RAW 264.7 macrophages at concentrations of 3-100 µg/mL for 24 hours. Nitric oxide production was evaluated by the Griess assay. Liquid Chromatography- Mass Spectrometry (LC-MS) analysis for characterisation of various phytoconstituents was determined on a Waters Alliance e2695 High Performance Liquid Chromatography (HPLC) system using a gradient of water, acetonitrile, methanol, and acetic acid. Results: Qualitative estimation shows the presence of phenols, triterpenoids, flavonoids and cardiac glycosides in methanol and ethyl acetate extract. In-vitro cytotoxicity evaluation demonstrated that the methanol and ethyl acetate extracts maintained more than 50% cell viability at 3 to 20 µg/mL, whereas the hexane extract showed reduced viability, indicating toxicity. Nitric oxide production in RAW 264.7 macrophages was inhibited significantly by methanol and ethyl acetate extract, with maximum inhibition at a concentration of 20µg/mL. LC-MS profiling of ethyl acetate fraction has shown the presence of various bioactive compounds such as L-carnitine, Delphinidin, caffeine, ononin, saccharopine, sinapine, Kaempferol-7-O-neohesperidoside, fortunellin, diosmin, marein etc. Conclusion: Results indicate that leaves of Z. mauritiana are rich in bioactive compounds and exhibit significant anti-inflammatory potential, mediated by quenching nitric oxide production, highlighting their potential for the development of plant-derived anti-inflammatory medications that are safe to use and have minimal side effects. Major Findings: Ziziphus mauritiana leaf extract has shown significant anti-inflammatory potential by the inhibition of nitric oxide production in the RAW 264.7 cell line. The anti-inflammatory potential of this plant may be attributed to the presence of various bioactive compounds such as L-carnitine, Delphinidin, caffeine, sinapine, Kaempferol-7-O-neohesperidoside, fortunellin, diosmin, marein, etc., analysed by LC-MS.

Dual Bioactivity of Curcuminoid Extract from Curcuma longa: Acaricidal Efficacy Against Dust Mites and Anti-Inflammatory Potential in Immune and Skin Cells

House dust mites (HDMs) are major indoor allergens linked to asthma and atopic dermatitis, creating demand for safer, natural alternatives to synthetic acaricides and anti-allergy agents. This study aimed to investigate the dual bioactivity of curcuminoid extract from Curcuma longa to address HDM allergy through two distinct but complementary scopes: an environmental approach evaluating direct acaricidal efficacy to reduce allergen exposure and a cellular approach investigating the anti-inflammatory potential to mitigate the host’s underlying immune response. Curcuminoids were extracted using Soxhlet extraction with 70% ethanol and characterized via TLC, FTIR-ATR, and LC-MS. Acaricidal activity against HDMs was evaluated using extract-impregnated filter papers (0.1–10 mg/mL) over 24 h. Cytotoxicity and anti-inflammatory effects were assessed in HaCaT keratinocytes and RAW264.7 macrophages through cell viability, migration, phagocytic activity, nitric oxide (NO) inhibition, and gene expression assays. The curcuminoid extract demonstrated potent, dose-dependent acaricidal activity against HDM, achieving 100% mortality at 10 mg/mL within 24 h. A safe sub-cytotoxic concentration (≤0.001 µg/µL) preserved HaCaT cell migration and metabolic activity. In LPS-stimulated RAW264.7 cells, curcuminoids significantly reduced inflammatory NO production (p < 0.01) while enhancing phagocytic activity. Overall, these findings highlight curcuminoids as a sustainable natural strategy for reducing HDM exposure and mitigating allergic inflammation.