Anima Pandey

Malaria remains a major global health concern, while increasing resistance to existing antimalarial drugs necessitates the discovery of novel therapeutic agents. Medicinal plants are valuable sources of structurally diverse bioactive compounds. Simarouba glauca DC (Simaroubaceae) contains several secondary metabolites, including quassinoids, alkaloids, flavonoids, and terpenoids, with potential pharmacological activities. This study evaluated the antimalarial potential of selected S. glauca phytoconstituents using an in silico approach, with quinine as the reference drug. Twenty reported phytoconstituents were subjected to molecular docking against three malaria-associated protein targets (PDB IDs: 1LF3, 3BPF, and 3BWK). Binding affinities and ligand–protein interactions were analysed and compared with those of quinine. The lead compound was further evaluated for absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties to predict its pharmacokinetic and safety profiles. Several phytoconstituents exhibited favourable binding interactions with the selected targets. Among them, melianone (SA10) demonstrated promising docking scores and stable interactions across all three proteins. Its predicted ADMET profile indicated acceptable drug-like properties and favourable toxicity characteristics. These findings identify melianone as a potential natural antimalarial lead warranting further in vitro and in vivo validation.

Angiogenesis is a fundamental process in wound healing that facilitates tissue repair and regeneration by forming new blood vessels. Natural polyphenols have attracted considerable attention as potential therapeutic agents owing to their antioxidant, anti-inflammatory, and tissue-protective properties. In the present study, an in silico approach was employed to investigate the angiogenic potential of 28 natural polyphenols targeting the vascular endothelial growth factor receptor-2 (VEGFR-2; PDB ID: 3VHE), a key regulator of angiogenesis and vascular remodelling. Molecular docking was performed using AutoDock, and Dexpanthenol, a clinically used wound-healing agent, was selected as the reference standard. The investigated compounds exhibited binding affinities ranging from −5.3 to −10.6 kcal/mol. Among them, kaempferol and fisetin demonstrated the highest binding affinity (−10.6 kcal/mol), followed by quercetin (−10.3 kcal/mol), while apigenin, luteolin, chrysin, naringenin, and hesperetin each exhibited docking scores of −10.2 kcal/mol. Notably, several polyphenols displayed stronger binding affinities than Dexpanthenol (−5.1 kcal/mol). Molecular interaction analysis revealed stable ligand–receptor complex formation through hydrogen bonding, π–π stacking, and hydrophobic interactions involving key amino acid residues, including CYS919, ASP1046, VAL848, LEU1035, PHE1047, and CYS1045. Furthermore, ADMET prediction studies demonstrated favourable pharmacokinetic properties, acceptable toxicity profiles, and compliance with drug-likeness criteria for the top-performing compounds. These findings suggest that kaempferol and fisetin are promising natural VEGFR-2 modulators with potential applications in angiogenesis-mediated wound healing. Further molecular dynamics simulations and experimental validation are warranted to confirm their therapeutic potential and underlying mechanisms of action.

The rising global burden of skin disorders necessitates the development of safe, effective, and sustainable therapeutic strategies. In this review, biogenic zinc oxide nanoparticles have emerged as a next-generation platform in dermatological nanomedicine, owing to their intrinsic antimicrobial, anti-inflammatory, photoprotective, and antioxidant properties. This review highlights recent advancements in biogenic ZnONPs synthesised via plant-mediated approaches, with comparative insights into their physicochemical characteristics, safety and biological activities. Mechanistically, biogenic ZnONPs operate through multimodal pathways, including microbial membrane disruption, modulation of inflammatory signalling, modulation of reactive oxygen species, promotion of reepithelization, and protection against UV-induced oxidative damage. Also, integrate multi-omics approaches to further advance understanding of nanoparticle-cell interactions at the cellular level. However, challenges such as a lack of standardised synthesis protocol, ion-mediated cytotoxicity, oxidative stress, and limited clinical validation remain significant barriers. Overall, biogenic ZnONPs represent a sustainable and versatile platform for transdermal therapy, but their clinical translation requires standerized synthesis, comprehensive safety evaluation, and well-designed preclinical and clinical studies.

Atopic dermatitis is a complex chronic inflammatory skin disorder characterized by immune dysregulation, epidermal barrier dysfunction and oxidative stress. This study investigates the therapeutic potential of Oxalis corniculata through an integrated computational, hypothesis-generating framework approach involving network pharmacology, molecular docking and molecular dynamics simulations. 17 phytoconstituents were identified from O. corniculata, targeting 776 predicted proteins via SwissTargetPrediction. Intersection analysis with 2023 atopic dermatitis-related genes from GeneCards yielded 302 common targets. Protein-protein interaction (PPI) analysis highlighted key nodes such as AKT1, TNF, SRC, IL1B, ALB and EGFR. Gene Ontology analysis revealed modulation of inflammatory response, apoptosis regulation and immune signaling. KEGG pathway analysis identified involvement in inflammation-relevant pathways, including IL-17, TNF and NF-ebb signaling. Molecular docking showed strong binding affinities of Diosgenin, Lecanoric acid and Beta-Tocopherol with binding energies from –4 kcal/mol to –12.5 kcal/mol. Subsequent 300 ns molecular dynamics simulations confirmed stable ligand-target interactions. This study provides a robust computational, hypothesis-generating insight into the inflammation-relevant molecular mechanisms associated with O. corniculataphytochemicals from leaves in the context of atopic dermatitis, laying the groundwork for future in vitro, in vivo and formulation-based investigations into plant-derived therapeutic strategies for managing skin inflammation.

Gastric ulcers result from an imbalance between aggressive factors and protective mechanisms within the gastric mucosa. This study evaluates the antioxidative and gastroprotective effects of green-synthesized silver nanoparticles (AgNPs) using Artocarpus lakoocha leaf extract (ALE) against ethanol-induced gastric injury in mice. Nanoparticles were characterized by UV–Vis (λmax 428 nm), FE-SEM (44–66 nm), FTIR, XRD, EDX, and TGA, with a zeta potential of − 25.6 mV confirming stability. In vitro, ALAgNPs reduced A-549 lung cancer cell viability in a dose-dependent manner (IC₅₀ ≈ 40 µg/mL). In vivo, ethanol markedly increased gastric ulcer index (3.60 ± 0.06) and MDA levels, while reducing antioxidant enzymes. Pretreatment with ALAgNPs (5 and 20 mg/kg) significantly decreased ulcer index to 2.20 ± 0.23 and 1.46 ± 0.60, corresponding to 54% and 65% inhibition indicating selective therapeutic potential. Ethanol exposure significantly increased MDA, TNF-α and IL-1β, while reducing CAT, SOD and GSH. Our findings indicated that MDA levels and pro-inflammatory cytokines TNF-α and IL-1β were elevated in the ethanol group, whereas diminished antioxidant capacity was observed. ALAgNPs and ranitidine significantly reduced MDA, TNF-α, and IL-1β levels while restoring GSH, CAT, SOD, gastric mucus, and antioxidant potential. Histopathology confirmed mucosal protection, reinforcing A. lakoocha derived AgNPs as promising gastroprotective agents with antioxidative and anti-inflammatory properties for ulcer management and cancer cytotoxicity. Graphical Abstract

Parasitic diseases are some of the most lethal and pervasive infections globally, causing millions of cases of morbidity and mortality annually. Plasmodium falciparum is the predominant vector-borne pathogen, resulting in 0.5 million fatalities annually. Malaria, caused by Plasmodium falciparum, continues to be a significant worldwide health issue, requiring the development of novel treatment medicines to address increasing medication resistance. This study undertakes a focused in silico screening of phytochemicals derived from Centella asiatica against dihydrofolate reductase-thymidylate synthase (PfDHFR-TS), represented by PDB ID: 3BWK. This work investigated molecular modelling to clarify the probable mechanism of its anti-malarial activity through the suppression of falciparum proteins. Campesterol exhibits a maximal binding affinity (docking score: −8.6 Kcal/mol) for FP-2 from Plasmodium falciparum, as determined by our molecular docking investigation of 15 bioactive compounds from Centella asiatica. However, Ursolic acid and rutin also showed potential activity with significant docking scores (−8.5 and 8.4 Kcal/mol). Campesterol, recognized as a possible inhibitor of falciparum, offers a viable pathway for the treatment of malaria, necessitating additional investigation into its therapeutic use. This research provides significant insights into the molecular interactions between phytochemicals, facilitating innovative and successful strategies for malaria treatment. Our research indicates that polyphenols derived from Centella asiatica exhibit significant pharmacological potential against several biological targets.