Background: Artemisia absinthium has long been recognized for its therapeutic properties against various diseases. Among these is leishmaniasis, a parasitic infection that remains a global health challenge. Targeting Leishmania N-myristoyltransferase (NMT), a crucial enzyme for parasite survival, represents a promising therapeutic approach. The bioactive compounds in A. absinthium could potentially inhibit NMT and serve as new treatment options for leishmaniasis.Aim: This study aims to investigate the phytochemical composition, drug-likeness, and molecular dynamics of A. absinthium bioactive compounds targeting Leishmania NMT, identifying potent inhibitors that could serve as new drug candidates.Method: The extract of A. absinthium was analyzed using High-Performance Liquid Chromatography (HPLC), identifying nine phenolic compounds, with kaempferol (10.72%) and chlorogenic acid (4.43%) being the most abundant. Drug-likeness and toxicity were evaluated using SwissADME and OSIRIS Property Explorer, focusing on adherence to Lipinski’s rule of five and Ghose’s filter. Molecular docking studies were conducted to evaluate the binding affinity of these compounds to NMT. Molecular dynamics (MD) simulations were performed to assess the stability and flexibility of the NMT-apigenin complex.Results: Molecular docking identified apigenin as the most potent NMT inhibitor, with a binding energy of −9.6 kcal/mol, forming significant hydrogen bonds with threonine residues 203 and 189. Drug-likeness analysis revealed that most compounds adhered to Lipinski’s rule of five, indicating favorable pharmacokinetic properties. MD simulations confirmed the stability of the NMT-apigenin complex, with root mean square deviation (RMSD) values of 0.04 nm, root mean square fluctuation (RMSF) values between 0.05 and 0.35 nm, and radius of gyration (Rg) values ranging from 2.24 to 2.30 nm. Normal mode analysis further supported the complex’s stability and flexibility.Conclusion: The findings of this study underscore the potential of Artemisia absinthium compounds, particularly apigenin, as promising candidates for the development of new anti-leishmaniasis drugs. The potent inhibition of Leishmania NMT by apigenin, along with its favorable pharmacokinetic and stability profiles, supports its further exploration in antileishmanial drug development.

Background: Camellia sinensis extracts have a rich phytochemical profile and therapeutic properties. The plant contains bioactive compounds, such as catechins, flavonoids, and phenolic acids, which are associated with various health benefits, including antioxidant, anti-inflammatory, and anticancer activities.Aim: To investigate the bioactive potential of a Camellia sinensis extract, particularly its antibacterial activity against Gram-positive and Gram-negative bacteria and its drug-like properties.Method: Phenolic compounds in C. sinensis extract were identified and quantified using high-performance liquid chromatography (HPLC). Its antibacterial activity was assessed against both Gram-positive (Staphylococcus aureus) and Gram-negative bacteria (Pseudomonas aeruginosa and Escherichia coli). Drug-likeness, toxicity, and molecular properties of the identified compounds were investigated using computational approaches. Additionally, binding affinities of selected compounds were predicted via molecular docking to elucidate potential antibacterial mechanisms.Results: HPLC identified caffeic acid (10.32 mg/g), epigallocatechin gallate (EGCG, 8.74 mg/g), syringic acid (6.21 mg/g), and quercetin (15.29 mg/g). Antibacterial activity testing revealed inhibition zones ranging from 10.62 mm for Gram-negative E. coli to 18.65 mm for Gram-positive S. aureus, comparable to gentamicin (19.42 mm). Molecular docking predicted that EGCG (−9.8 kcal/mol) was the most potent compound against Gram-negative P. aeruginosa RNase PH, followed by quercetin (−8.7 kcal/mol). Drug-likeness modeling indicated favorable profiles for most compounds, although EGCG violated Lipinski’s rule due to its molecular weight (458.4 g/mol). Density Functional Theory analysis revealed significant variations in electronic properties among the selected compounds, with quercetin exhibiting the smallest HOMO-LUMO gap (2.31 eV), suggesting high reactivity. MD simulations confirmed the stability of the EGCG-protein complex, with RMSD values (∼2.5–3.0 Å), reduced RMSF at key residues, and stable Rg (∼18–20 Å).Discussion: The results highlight that C. sinensis is a valuable source of bioactive phenolic compounds with promising antibacterial properties against both Gram-positive and Gram-negative bacteria, particularly EGCG. Quercetin, the most abundant compound, showed better chemical stability (higher HOMO-LUMO gap), but its lower binding affinity suggests that EGCG is a more effective therapeutic candidate. Moreover, the antibacterial activity of these compounds positions them as potential alternatives to conventional antibiotics. Future research should focus on in vivo validation, structure-activity optimization, and formulation development to improve bioavailability and clinical applicability.

Background: Monkeypox (Mpox) is a re-emerging zoonotic disease with limited therapeutic options, necessitating the exploration of novel antiviral agents. Curcuma longa (turmeric) is a widely used medicinal plant known for its antioxidant and anti-inflammatory properties, primarily attributed to its bioactive curcuminoids.Aim: This study aimed to evaluate the therapeutic potential of C. longa aqueous extract (CAE) against monkeypox through phytochemical characterization, biological assays, and computational analyses.Methodology: Phytochemical analysis, including HPLC, identified key Curcumin, Bisdemethoxycurcumin, Demethoxycurcumin, Tetrahydrocurcumin, Curcuminol, and Ar-curcumene. The DPPH assay and total antioxidant capacity (TAC) were employed to assess antioxidant activity. Anti-inflammatory effects were determined by measuring the inhibition of heat-induced protein denaturation. Molecular docking and molecular dynamics (MD) simulations were performed to evaluate the interactions between curcuminoids and monkeypox virus proteins.Results: The aqueous extract of C. longa was prepared via decoction, yielding 7.80% ± 0.81% extract with curcumin as the predominant compound (36.33%). The CAE exhibited strong antioxidant activity with a TAC of 36.55 ± 0.01 µg GAE/g d.w., an IC50 of 0.77 ± 0.04 mg/mL in the DPPH assay, andan EC50 of FRAP of 3.46 ± 0.11 mg/mL. Anti-inflammatory analysis showed 78.88 ± 0.53%inhibition for egg albumin and 90.51 ± 0.29%for BSA. Molecular docking identified demethoxycurcumin (DMC) as the most potent compound, with binding affinities of −8.42 kcal/mol (4QVO), −7.61 kcal/mol (8CEQ), and −7.88 kcal/mol (8QRV). MD simulations confirmed the stability of DMC complexes, with the 4QVO-DMC interaction being the most stable, showing RMSD fluctuations within a range of 0.2–0.6 nm, with an average fluctuation of 0.4 nm, and consistent compactness with Rg values remaining between 1.8 and 2.0 nm, with a fluctuation of only 0.2 nm over 100 ns.Discussion: The results demonstrate the multifunctional therapeutic potential of C. longa, driven by its potent antioxidant and anti-inflammatory properties. The computational findings suggest that curcuminoids, particularly demethoxycurcumin, could serve as promising antiviral agents against monkeypox. These findings pave the way for further preclinical studies to validate the antiviral efficacy of C. longa bioactives and their potential applications in combating viral infections.

In the context of increasing environmental aluminum exposure and its documented reproductive toxicity, this study investigated the protective potential of turmeric (Curcuma longa L.), a natural antioxidant and anti-inflammatory agent, against aluminum-induced prostate damage in a male rat model. Exposure to aluminum chloride (AlCl₃) successfully induced prostatic toxicity, manifested through significantly reduced body weight, elevated oxidative stress markers, decreased serum testosterone levels, increased apoptosis, and pronounced infiltration of pro-inflammatory mast cells. Histopathological examination confirmed substantial alterations in prostate tissue architecture. Co-administration of turmeric extract markedly ameliorated these adverse effects, leading to improved body weight, restoration of testosterone levels, reduction in apoptotic activity, and decreased mast cell infiltration. The findings indicate that the protective mechanism of C. longa is primarily mediated through its potent antioxidant and anti-inflammatory properties. Consequently, turmeric emerges as a promising, naturally sourced therapeutic agent for managing and preventing reproductive disorders, such as prostatitis, associated with exposure to environmental toxicants like aluminum.

A novel hybrid material Zn/Al-diaminododecylphosphonic acid (DADPHA) layered double hydroxide (LDH) was synthesized and characterized for its structural, electronic, and antibacterial properties. X-ray diffraction confirmed DADPHA intercalation, increasing basal spacing from 7.55 to 7.95 angstrom. The crystallite size of Zn/Al-DADPHA (11.10 nm) was smaller than that of Zn/Al-SO₄ LDH (16.70 nm), indicating modification. FTIR confirmed phosphonic acid functional groups, while SEM revealed a morphological shift from hexagonal platelets to aggregated structures. Zn/Al-DADPHA exhibited significant antibacterial activity, with inhibition zones of 25.6 mm (Escherichia coli), 10.9 mm (Pseudomonas aeruginosa), 30.2 mm (Staphylococcus aureus), and 25.5 mm (Bacillus cereus). Molecular docking revealed strong ligand-protein interactions (-7.1 to -9.4 kcal/mol). DFT calculations showed a HOMO-LUMO gap of 4.82 eV, confirming electronic stability. MD simulations over 100 ns indicated complex stability with RMSD below 2.5 angstrom. These findings highlight the potential of Zn/Al-DADPHA LDH for biomedical and antimicrobial applications.