Dipeptidyl peptidase-IV (DPP-IV) inhibition is a validated therapeutic mechanism for type 2 diabetes mellitus. Marine-derived bioactive peptides offer a diverse array of potential inhibitors but often exhibit pharmacokinetic limitations that impede clinical translation. This study aimed to identify and evaluate candidate peptides from Arbacia lixula as potential DPP-IV inhibitors using an integrated in silico approach. A total of twenty peptides were evaluated in silico for absorption, distribution, metabolism, excretion, and toxicity (ADMET) profiles using SwissADME, pkCSM, and ProTox. Molecular docking against DPP-IV was performed in MOE v2022.02 with linagliptin as the reference ligand; docking poses were evaluated by predicted binding energy and root mean square deviation (RMSD). Top-ranked peptide-DPP-IV complexes were subjected to 50 ns molecular dynamics (MD) simulations in YASARA Dynamics v4.3.13 to assess conformational stability. ADMET predictions showed low gastrointestinal absorption in most peptides, whereas Peptides 17, 18, and 20 showed high predicted absorption. No target-organ or endpoint-specific toxicity was predicted. Peptides 7, 15, and 18 were prioritized based on favorable docking scores, RMSD <2.0 Å, and relevant DPP-IV residue interactions. Docking scores were interpreted cautiously, not as direct quantitative comparisons with linagliptin. During 50 ns MD simulations, RMSD, root mean square fluctuation, radius of gyration, and solvent-accessible surface area profiles supported the stability, compactness, and dynamic consistency of selected peptide-DPP-IV complexes. Peptides 7, 15, and 18 showed favorable in silico predicting binding, relevant DPP-IV interactions, and acceptable preliminary safety profiles as potential DPP-IV inhibitory candidates. These findings should be interpreted as computational leads that require further in vitro and in vivo validation.
Bridelia ovata Decne. is a Thai traditional medicinal plant whose pharmacognostic standards, validated analytical methods, and anticancer mechanisms against triple-negative breast cancer (TNBC) remain unreported. The objective of this study was to establish a pharmacognostic monograph for B. ovata leaves, validate a high performance liquid chromatography (HPLC) method for epigallocatechin (EGC) quantification, profile the extract by liquid chromatography/quadrupole time-of-flight mass spectrometry (LC-QTOF-MS), and investigate signal transducer and activator of transcription 3 (STAT3)-mediated anti-proliferative mechanisms in MDA-MB-231 TNBC cells. One authenticated and 14 commercial B. ovata leaf samples were evaluated by macroscopic and microscopic examination, thin-layer chromatography fingerprinting, phytochemical screening, physicochemical analysis, validated HPLC, LC-QTOF-MS profiling, network pharmacology, 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide assay, flow cytometry, and Western blotting. Key diagnostic features included paracytic stomata, lignified fibers, and calcium oxalate crystals. Most physicochemical parameters met World Health Organization general guidelines. The HPLC method showed excellent linearity (r 2 > 0.9995; 20-500 μg/mL); EGC content ranged from 0.20 to 11.05% w/w. LC-QTOF-MS tentatively identified 24 metabolites spanning phenolic acids, catechins, flavonoid glycosides, and terpenoids. Furthermore, network pharmacology identified STAT3 as the key hub target. B. ovata extract selectively inhibited MDA-MB-231 viability (IC50 = 413 ± 23 μg/mL vs. IC50 > 800 μg/mL in MCF-10A), induced G2/M arrest, and suppressed p-STAT3 (Tyr705) and cyclin D1 expression in a dose-dependent manner. These findings integrate pharmacognostic identification, physicochemical standardization, and mechanistic evidence of STAT3 pathway modulation, collectively supporting B. ovata as a phytopharmaceutical candidate for TNBC. B. ovata leaves demonstrate reproducible pharmacognostic identity, consistent EGC-based chemical quality markers, and STAT3-mediated antiproliferative activity, warranting further preclinical investigation.
There is an escalating demand to identify novel bioactive compounds from medicinal plants due to the increasing number of antifungal-resistant pathogenic microorganisms. This study aimed to evaluate the antifungal activities of Moringa oleifera Lam. (MoLm.) leaves and the potential of its chemical constituents against Candida albicans, by inhibiting lanosterol-14-α-demethylase and (1,3)-β-D-glucan synthase, via molecular docking. This was an in vitro and in silico study. n-hexane, ethyl acetate, and methanol fractions were obtained from MoLm. leaves, with concentrations ranging from 10% to 50% (w/v) used to determine the zone of inhibition (ZoI), minimum inhibitory concentrations (MICs), and minimum fungicidal concentrations (MFCs). C. albicans strain ATCC 10231 was used. Three hundred chemical constituents were obtained from MoLm. fractions were obtained through liquid chromatography-mass spectrometry analysis, and echinenone, L-α-palmitin, betaine, α-linolenic acid, 2-pyrrolidone, curcumene, cinnamic acid, and methyl cinnamate were docked to lanosterol-14-α-demethylase and (1,3)-β-D-glucan synthase. The largest ZoI was observed in 10% ethyl acetate and 20% methanol fractions at 11.5 and 9 mm, respectively. The MICs of all fractions were within the range of 2.5%-5%, while only the n-hexane fraction showed an MFC of 10%. Echinenone had the strongest binding energy toward the enzymes, at -13.35 and -10.57 kcal/mol, and had the best Ki value of 1.65 × 10-4 and 1.8 × 10-2 μM, respectively. The docking results indicate that the chemical constituents were derived from MoLm. leaf fractions exhibit strong binding affinity toward critical molecular targets in C. albicans, suggesting their potential to disrupt essential cellular processes and contribute to antifungal activity.
Kretek smoke contains various toxic substances that are harmful to human health and has been associated with inflammation and structural alterations in multiple organs. However, its effects on cardiac tissue remain incompletely understood. This study aimed to evaluate myocardial histopathological alterations and p53 protein expression following subchronic kretek smoke exposure in rats. Male Rattus norvegicus Sprague-Dawley rats were randomly divided into two groups. Group I was exposed to normal air, while Group II was exposed to kretek smoke at a dose of 1 kretek/rat/day for 30 days. Cardiac tissues were examined using H&E and MT staining. IHC analysis was performed to assess myocardial p53 protein expression, while ultrastructural observations of the myocardium were conducted using SEM. Group II rats exhibited myocardial inflammation characterized by lymphocyte infiltration and increased collagen accumulation, whereas Group I rats showed no inflammatory changes and minimal collagen deposition. Myocardial p53 protein expression was significantly higher in Group II (224.68 ± 5.44 µm²) than in Group I (199.87 ± 13.35 µm²; P = 0.005). Ultrastructural myocardial alterations were observed in Group II but not in Group I. In conclusion, subchronic kretek smoke exposure increases myocardial p53 protein expression accompanied by inflammatory and fibrotic alterations.
A natural O/W sunscreen based on lignosulfonate, olive leaf extract, and propolis was developed. Formulations were evaluated for physicochemical properties, antioxidant and antibacterial activities, and sun protection factor (SPF). Results showed physical stability over 28 days with particle sizes of 2-28.53 μm and viscosities of 28-51 poise. The L3E3P10 formulation exhibited the highest SPF of 34.32. This phenolic combination synergistically enhances photoprotection.
