Investigation of Pharmacokinetics, Molecular Docking, and Dynamics of Xanthomicrol-Derived Compounds Against Various Mutated Proteins in Lung Cancer Cells

Lung cancer remains one of the leading causes of global mortality, primarily due to drug resistance and the adverse effects of conventional therapies. Therefore, the discovery of novel compounds that are both effective and safe is crucial for the development of alternative treatments. This study employed a computational approach to evaluate the therapeutic potential of Xanthomicrol-derived compounds targeting mutated proteins commonly associated with lung cancer. Four derivatives (u1a, u2a, u3a, and u4a) were assessed using pharmacokinetic (ADMET) predictions, molecular docking, and molecular dynamics simulations against ten mutated lung cancer-related proteins (1nq1, 1x2j, 4b3z, 4j97, 5l2q, 6pwa, 6usx, 7pgk, 7pgl, and 7r7k). ADMET predictions revealed that all compounds had good gastrointestinal absorption, did not cross the blood–brain barrier, and exhibited favourable safety profiles. Among them, compound u3a showed the highest binding affinity toward seven mutated proteins, with docking scores ranging from -5.9 to -9.4 kcal/mol. Molecular dynamics simulations further supported the stability of u3a protein interactions, indicated by low RMSF values and an optimal radius of gyration. These results suggest that u3a is a promising candidate for targeted lung cancer therapy and warrants further experimental validation

Screening Emodin Derivatives as DPP-4 Inhibitor Candidates: In Silico and In Vitro Assessment

Diabetes mellitus (DM) is a chronic metabolic disease distinguished by disrupted glucose metabolism, causing elevated blood sugar levels. One of the latest therapeutic strategies involves inhibiting dipeptidyl peptidase-4 (DPP-4) to regulate glucose metabolism. Emodin, a bioactive compound, has shown potential as a DPP-4 inhibitor, but its efficacy requires further research. This study aims to identify and assess emodin and its derivatives as potential DPP-4 inhibitors through a comprehensive in silico and in vitro analysis. Molecular docking analysis revealed that 3-ρ-toluoyl emodin (ρTE) had the lowest binding energy (-111.4 kcal/mol) among the tested compounds. Furthermore, in vitro testing showed consistent results in silico, indicating that ρTE had significant inhibitory activity with an IC50 value of 1.37 μM. Pharmacokinetic and physicochemical evaluations confirmed ρTE’s potential as a safe antidiabetic drug candidate. The research findings indicate that ρTE holds potential as a promising drug candidate for further development

Synthesis, Microstructure, Optical Properties, and Sensitive Amoxicillin Detection of Carbon Dots

The detection of amoxicillin has been successfully carried out using C-dot fluorescence probes made from d-glucose and urea.  The fluorescence probe has an intense bright blue emission under UV light at 395 nm and and depends on the excitation and depends on the excitation. Raman studies successfully showed a D peak at 1381 cm-1 and a G peak at 1586 cm-1 associated with graphitic and amorphous structures.  The absorption peaks in UV-vis spectroscopy confirm transitions at 275 nm (π → π*) and 322 nm (n → π*) with the presence of conjugated C=C and carbonyl (C=O) functional groups. The results of the fluorescence test show a bright blue color, with its intensity measured at an excitation of 365 nm. This can be attributed to nitrogen incorporation on the surface of the C-dots derived from urea, resulting in a quantum yield of 54%.  This fluorescence probe is highly sensitive in detecting amoxicillin, as evidenced by the successful detection of AMX at concentrations of 10–30 μM and a resulting LOD of 5.75443×10−7 nM. The microstructure shows a uniform size of C-dot nanoparticles, and C-dot modeling was created.  C-dot probes have an LOD of 5.75443×10−7 nM, indicating high sensitivity in detecting AMX

Enhanced Recovery of Bioactive Compound from Pineapple Peel Using Ultrasonic-Assisted Extraction with Enzyme Treatment at Varying Extraction Time

Pineapple peel is considered waste, but it has numerous beneficial uses due to its rich content of nutrients and bioactive compounds. The selection of extraction methods is essential to produce optimal bioactive compound extracts. Ultrasonic-assisted extraction (UAE) is a modern extraction technique that uses ultrasonic waves to improve the extraction by enhancing the release of compounds into the solvent. The UAE method was performed by varying extraction times at 30, 60, 90, and 120 min. The addition of cellulase enzyme was also applied as an optimization method for the extraction results. The addition of Cellulase elevated the yield, phenolic, and flavonoid content. The highest yield was obtained at an extraction time after 90 min. The highest total flavonoid content was 497.8±4.5 µgQE/mL, while the highest total phenolic value was 1007.6±7.6 µgGAE/mL at extraction of 60 min. However, the extracted samples without enzymes performed the highest results at an extraction of 90 min. The effect of the enzyme resulted in the most potent antioxidant activity (<10 ppm) in all-time extraction. To conclude, the addition of enzymes in the extraction process successfully optimized the extraction of phytochemical compounds from pineapple peel, as evidenced by testing phenolic and flavonoid content and antioxidant activity

Iron Doped Calcium Manganese Oxide Cathode Materials for Aqueous Zinc Secondary Batteries

In recent years, zinc secondary batteries, which utilize a water-based electrolyte and offer high safety, have attracted attention as post-lithium-ion batteries. Zn has a high specific capacity (820 mAh/g) and a redox potential of -0.76 V (versus the standard hydrogen electrode) as a cathode. Furthermore, combining it with new cathode materials could significantly enhance performance. In particular, layered compounds containing manganese are inexpensive, widely used in industry, and considered promising candidates. This study synthesized calcium manganese oxide with a layered structure and investigated its potential as a cathode material for zinc secondary batteries. It is already known that Ca₂Mn₃O₈ has a layered structure and can be synthesized with a Mn/Ca atomic ratio ranging from 1.5 to 2.5. This research examined the effect of adding Fe and Al to this calcium manganese oxide on battery performance. When Fe was added, the battery capacity increased by 20%, reaching 177 mAh/g compared to the sample without Fe. This increase is believed to result from an increased interlayer distance, promoting the incorporation of structural water and enhancing ion conversion reactions during charge and discharge. However, adding Al was found to have no beneficial effect on battery performance

Potential of Shredded Ramie Fibers as Reinforcement in Recycled Polypropylene Composites: Analysis of Tensile and Bending Strength

In the development of composite technology, synthetic fiber reinforcers are gradually being replaced by natural fibers. This shift is driven by growing awareness of environmental issues and the scarcity of petroleum resources, prompting researchers to explore the potential of natural fibers. This study used scraped ramie fiber (SRK) as a reinforcer, with recycled polypropylene (PP) serving as the matrix. The mixture ratios used between PP/SRK (%) were as follows: 90/10, 80/20, 70/30, 60/40, and 50/50. Before use, the scraped ramie fiber (SRK) was subjected to pretreatment with 5% NaOH to improve the mechanical bonding. The hot press technique was used to fabricate the PP/SRK composite. The physical and mechanical properties of the PP/SRK composite were analyzed through weight, thickness, volume, density, tensile strength, and bending strength measurements. The results of physical measurements obtained density values ​​for all samples between 0.73 - 0.76. The tensile test results showed a maximum stress value of 9.91 MPa and a strain value of 7.60% at the PP/SRK ratio 50/50. Then, the maximum modulus of rupture (MOR) was 23.49 MPa, and the modulus of elasticity (MOE) was 1.78 GPa at the PP/SRK ratio of 50/50

The Analysis of the Ability NaOH Activated Rice Husk Ash Silica to Reduce Cl Ion Levels

Research has been carried out to analyze the ability of NaOH-activated rice husk Ash Silica to reduce Cl Ion Levels. This study aimed to determine the optimum mass, optimum pH, optimum contact time and apply NaOH-activated rice husk ash silica to reduce Cl ion levels in seawater. The method used in this study was an experimental method with the parameters studied, namely optimum mass, optimum pH, optimum contact time, and the ability of NaOH-activated rice husk ash silica to reduce Cl ion levels in seawater. The results showed that the optimum adsorbed percentage of Cl ions occurred at an optimum mass of 0.025 gram, optimum pH of 7, and optimum contact time of 30 minutes with an adsorbed percentage of 45.7% and an adsorption capacity of 9.14 mg/g. The Cl ion content of seawater samples that can be reduced using NaOH-activated rice husk ash silica is 16.925 ppm with an adsorbed percentage of 33.85%, so it can be concluded that NaOH-activated rice husk ash silica can be used to reduce Cl ion levels

The Potential for On-Site Determination of Mn(II) using Eco-Friendly Natural Tannins: A Cost-Effective and Sustainable Approach

This study exploited digital image colourimetry (DIC) with natural tannin as a reagent to determine Mn(II) in aqueous media. The calibration curve had a correlation coefficient of 0.995, indicating a strong dependence of absorbance on Mn(II) concentration. Although the spectrophotometry method with NaIO4 as a reagent showed better results, the DIC method remained within an acceptable range. Both methods showed insignificant difference in measurement average and variance. Common cations in natural water interfered with Mn(II) detection at a tolerance of less than 5% except for Fe(III), which can be easily precipitated before Mn(II) analysis. The DIC method applied to three water samples showed acceptable recovery, offering an easy and inexpensive on site Mn(II) determination

Understanding the Impact of Curing Duration on Characteristics of Durian Extract-Based Solid Soap

This study aims to understand the effect of curing duration on the characteristics of durian extract-based solid soap. Durian extract-based soap has unique properties that can be affected by the curing process, namely the duration of drying and maturation of the soap after manufacture. In this study, soap was produced using durian extract as the main ingredient, with curing time variations ranging from 2 weeks to 6 weeks. During the curing process, the water content in the soap decreased, and the saponification reaction between alkali and free fatty acids from durian extract took place further. The characteristics of the soap analyzed included hardness, pH, free fatty acid content, and foam durability and quality. The results showed that the soap became more challenging as the curing time increased, with a more stable pH and lower free fatty acid content. In addition, the durability of the soap increased, and the foam quality became more optimal. Longer curing durations were also associated with increased stability and safety of the resulting soap. This study provides new insights into the development of durian extract-based soap. It can be used as a reference to improve the quality of natural soap products through proper curing process management

The Analysis of The Absorption Capabilities of The Heavy Metal Mercury (Hg) in Mangrove Crab (Scylla serrata), Mangrove Snail (Telescopium telescopium) and Mangrove Clams (Polymesoda erosa)

Mercury is a neurotoxic heavy metal with high bioaccumulation ability in aquatic biota, such as mangrove crabs (Scylla serrata), mangrove snails (Telescopium telescopium), and mangrove mussels (Polymesoda erosa), which are widely consumed by humans, and used as bioindicators of pollution. This study aimed to analyze the effect of mercury solution concentration and species differences on mercury absorption in the three biota. The method used was experimental treatment with mercury concentrations of 1 ppm, 5 ppm, 10 ppm, and control. Samples were analyzed using the AAS Cold Vapor method at the IPB Bogor Proling Laboratory. Data were analyzed descriptively and inferentially using two-way Anova with an α level of 0.05, followed by the Duncan Test if the hypothesis was accepted. Research data will be processed using SPSS 26.0 software. The results showed that mercury concentration and species differences influenced the ability to absorb mercury. Mangrove clams had the highest mercury accumulation compared to mangrove snails and mangrove crabs, especially in the 5 ppm and 10 ppm treatments. The highest mercury exposure occurred on the second day of observation. &nbsp