University of Zanjan

GSK-3β is an important therapeutic target in Alzheimer's disease due to its central role in tau hyperphosphorylation, and synaptic dysfunction. In this study, a κ-casein-derived peptide (LALTLPFLGA) was identified via HADDOCK and introduced to MD simulations for MM/PBSA per-residue analysis, revealing four unfavorable mutation sites (L12, L14, T15, F18). Using MCSM and ΔΔG-based substitution, a 48-peptide library was generated; 22 candidates satisfied toxicity/allergenicity filters. Docking and MD simulations prioritized four leads-PEP8, PEP36, PEP40, and PEP44-with PEP8 (- 89.1kcal·mol⁻¹) and PEP44 (- 88.4kcal·mol⁻¹) as top binders. These mutants, all carrying L12H/L14H substitutions, demonstrated stronger HADDOCK scores (- 89.1 to - 84.6kcal/mol) compared with the template. Additionally, PEP8 carried F18→Asp, and T15→Leu/Ile developed affinity in other mutants. PEP8 established 21 contacts, followed by PEP44 (19), PEP40 (17), and PEP36 (15), indicating that larger interaction networks are vital for binding. PEP8 contacted with the ATP-binding pocket (Val135, Thr138, and Tyr134), whereas PEP44 contacted catalytic Asp200. MD results also showed reduced RMSD, slightly lower Rg/SASA, and tighter PCA clustering, exhibiting that PEP8 and PEP44 induced compaction and restricted conformational freedom, and possibly, hindering substrate binding. MMPBSA confirmed PEP44 and PEP8 as strongest complexes (- 188.482 and - 184.404kJ/mol), governed by van der Waals and electrostatic contacts, while PEP36 suffered solvation penalties and PEP40 remained hydrophobic-driven. Together, our computational pipeline highlights PEP8 and PEP44 as promising κ-casein-derived inhibitors of GSK-3β, illustrating a rational design of food-derived peptides as potential multifunctional candidates for Alzheimer's disease.

Abstract The genus Crataegus (Rosaceae) exhibits remarkable taxonomic diversity in Iran, with seventeen recognized taxa distributed across contrasting ecological zones. In recent years, hawthorn has gained prominence as a valuable botanical resource, with applications spanning both herbal medicine and functional food development. Historically, various plant organs, particularly fruits, leaves, and flowers, have been employed in traditional remedies targeting cardiovascular disorders, including hypertension, arrhythmias, and other cardiac complications. These therapeutic properties are primarily attributed to the rich array of secondary metabolites characteristic of hawthorn, notably phenolic compounds and anthocyanin pigments, which underlie its antispasmodic and analgesic effects. We investigated the morphological, biochemical, and phytochemical diversity of eight Iranian Crataegus pontica ecotypes collected from geographically distinct regions. Ecotype origin and environmental conditions significantly influenced all measured parameters ( p < 0.05). Substantial variation was observed in fruit morphometrics, with CPE3 (Miyaneh) and CPE5 (Taleqan) producing the largest fruits, while CPE6 (Sanandaj) and CPE7 (Khorramabad) yielded considerably smaller ones. Biochemical profiling revealed marked ecotypic differences in total soluble solids, soluble carbohydrates, vitamin C, carotenoids, and anthocyanins, reflecting the profound influence of environmental conditions on primary and secondary metabolism. High-altitude ecotypes, particularly CPE3, CPE4 (Alamut), and CPE5, consistently exhibited the highest concentrations of total phenolics, total flavonoids, and antioxidant capacity. HPLC-based phenolic profiling identified chlorogenic acid, hyperoside, rutin, quercetin, and kaempferol as predominant compounds, with ecotype-specific accumulation patterns distinguishing high-antioxidant genotypes such as CPE5, CPE6, and CPE1 (Mahabad). Strong positive correlations among total phenolic content, total flavonoid content, and FRAP values confirmed phenolic compounds as primary determinants of antioxidant potential. Multivariate analyses classified the ecotypes into three functional groups: sugar-rich, large-fruited types (CPE3–CPE4); phenolic- and antioxidant-enriched types (CPE5–CPE6); and intermediate types with moderate metabolite profiles (CPE1, CPE2, CPE7, CPE8). Canonical correspondence analysis revealed altitude, precipitation, and temperature as key environmental drivers shaping phytochemical biosynthesis. We conclude that C. pontica exhibits substantial metabolic plasticity in response to environmental variation, with high-altitude ecotypes demonstrating superior phytochemical profiles as promising candidates for breeding programs and nutraceutical development.

ABSTRACT This study focuses on the western Alborz region, specifically the Chopoghlu section near the village of Chopoghlu, located about 90 km southeast of Zanjan. We investigated the Bayandor Formation and the Lower Dolomite Member of the Soltanieh Formation, both dating to the Late Precambrian. The results show a remarkable variety of stromatolite structures in these units. The Bayandor Formation is 605 m thick and is mainly composed of shale with interbedded dolomite. The Lower Dolomite Member of the Soltanieh Formation has a thickness of about 100 m. Field investigations and petrographic analysis of thin sections identified five stromatolite types: stratiform, crinkly, columnar, pustular, and oncoidal. Stratiform stromatolites are the most common and typically formed in upper intertidal to supratidal settings. Crinkly stromatolites occur mainly in the Bayandor Formation and indicate shallow subtidal environments influenced by tides and wave activity. Pustular stromatolites represent upper intertidal conditions. Columnar stromatolites are rare and are found mostly in upper intertidal zones and occasionally in lower intertidal settings. Oncoidal stromatolites are scattered throughout the section and are associated with supratidal to intratidal environments. Rock-Eval pyrolysis of the Bayandor Formation and the Lower Dolomite Member of the Soltanieh Formation indicates very low Total Organic Carbon (TOC) contents, ranging from 0.02 to 0.06 wt% and 0.02 to 0.03 wt%, respectively. Free hydrocarbons (S1) and remaining hydrocarbons (S2) values are minimal, reflecting limited hydrocarbon generation potential. Hydrogen Indices (HI) range from 20 to 243 mg HC/g TOC, indicating predominance of type III and mixed II-III kerogens, which are primarily gas-prone. Tmax values between 371-438°C reveal thermal immaturity for most samples, with only minor samples approaching the oil window. Low TOC, HI, and Tmax suggest deposition under shallow, low-energy, or periodically oxidising conditions that restricted organic matter preservation. Comparisons with global Precambrian formations show that Chopoghlu dolomites are significantly poorer in organic matter.

Calotropis procera (Aiton) W.T. Aiton, a medicinally significant but understudied species, exhibits remarkable adaptability to arid environments. Despite its ecological and pharmacological value, the species remains poorly characterized morphologically. This study evaluated the morphological diversity of 50 C. procera accessions from Sistan-va-Baluchestan province, Iran, using multivariate statistical approaches to identify key phenotypic variations and their potential applications. Significant morphological variability was observed among the accessions, with 37 out of 53 traits exhibiting coefficients of variation greater than 20%. Fruit-related traits, such as fruit length and weight, exhibited the highest variability, with the first principal component (PC1) explaining 17.45% of the total variance. Leaf characteristics, including color and pubescence, were dominant in the second principal component (PC2), accounting for 14.53% of the variance. Multiple regression analysis revealed a strong positive correlation between fruit weight and fruit length (β = 0.73, p ≤ 0.00). A trade-off was observed between flower number and fruit weight (β = −0.32, p ≤ 0.00). Heat map analysis grouped the accessions into four distinct clusters, with ‘Roodan-10’ and ‘Bahoukalat-1’ standing out for their superior fruit and floral traits, respectively. Notably, accessions such as ‘Dargas-10’ (100-seed weight: 2.40 g), ‘Rask-8’ (seed hair length: 30.19 mm), and ‘Pishin-8,’ distinguished by its exceptional leaf dimensions (mature leaf width: 139.20 mm), were identified as potential candidates for breeding. The remarkable leaf size of ‘Pishin-8’ suggests a high level of photosynthetic efficiency, which could enhance biomass production, further contributing to the ecological and agronomic value of this accession due to its exceptional seed characteristics. This study provides the first comprehensive morphological evaluation of C. procera, highlighting its high phenotypic diversity and adaptive traits. The findings underscore the species’ potential for medicinal and ecological applications, with specific accessions offering valuable genetic resources for conservation and breeding programs. Future research integrating molecular analyses is recommended to elucidate the genetic basis of observed variations.

Summary A new species of the genus Talanema , recovered from moss samples collected in northwestern Iran, is described, including SEM observations and molecular (28S-rDNA) analysis. Talanema longicauda sp. n. is characterised by its 1.46-1.89 mm long body, lip region offset by constriction and 16-18 μ m wide with perioral liplets, odontostyle 21-24 μ m long, guiding ring double, neck 340-395 μ m long, pharyngeal expansion occupying 44-50% of the total neck length, uterus long and tripartite, transverse vulva ( ), tail similar in both sexes, conical with a dorsal concavity especially appreciable in females (46-63 μ m, , ), spicules 60-68 μ m long, and 11-15 shortly spaced ventromedian supplements ending at level of the anterior end of spicules, with hiatus. Molecular study confirms the monophyly of Talanema and suggests the existence of two major subclades within the genus with biogeographical projection.

We present an analysis of UKIRT observations obtained between 2003 and 2007 to investigate the evolved stellar populations within the central square kiloparsec of M33. Point-spread function (PSF) photometry is employed to mitigate the effects of stellar crowding and to ensure accurate measurements in this densely populated region. This method, applied to merged observations from UIST and WFCAM in the J, H, and K bands, extracts 211, 179 stars by cross-matching frame-by-frame across 39 observing nights in three bands. From this, we identify approximately 750 long-period variables (LPVs), predominantly Asymptotic Giant Branch (AGB) stars, by cross-matching PSF results with aperture photometry, focusing on the UIST field for robust variability confirmation. The PSF approach proves particularly effective for resolving blended sources and detecting faint, dusty variables that might remain undetected. We also examined aperture photometry data to validate our results; however, the PSF-derived measurements provide superior depth and completeness, particularly for obscured stellar populations. The resulting master catalog provides a basis for future analyses of variability amplitudes, periods, and star-formation history (SFH), paving the way for a deeper understanding of mass-loss and the dynamical evolution of the central region of M33.