Acta Chimica Asiana

Synthesis and characterization of ZnO nanoparticles using the duwet (Syzygium cumini) leaf extract as a bioreductor

Emmy Yuanita — 2025-05-31

Synthesis of ZnO nanoparticles was carried out using a green synthesis method that utilizes plants as bioreductors. Secondary metabolites contained in plants can act as bioreductors in the metal oxide reduction process and capping agents in the production of ZnO nanoparticles. In this study, the characterization of ZnO nanoparticles was carried out using duwet (Syzygium cumini) leaf extract. The Synthesis was carried out by varying the composition of zinc acetate dihydrate solution and duvet leaf extract in the 1:1, 1:2, 1:3, and 1:4 ratios, as well as pH 7, 8, 9, and 10. The resulting ZnO nanoparticles were then characterized using UV-Vis spectrophotometry to determine the optimal conditions, a Particle Size Analyzer (PSA) to determine the particle size and X-ray diffraction (XRD) to determine the purity of the resulting nanoparticles by looking at the 2θ peak formed. Optimal conditions for synthesizing ZnO nanoparticles were obtained with a maximum wavelength (λmax) of 369 nm at a ratio of 1:2 and pH 8. The particle size distribution analysis results from PSA showed an average size of 19.52 nm, with a Poly Dispersity Index (PDI) value of 0.2491. The results of the analysis using XRD showed that the synthesized nanoparticles showed typical peaks for ZnO with 2θ values of 31.7680º, 34.3699º, and 36.2281º, which indicated that the Synthesis of nanoparticles had successfully produced pure ZnO nanoparticles.

Bentonite-chitosan bionanocomposite for adsorption of used lubricant oil

Sri Hilma Siregar — 2025-05-31

The growth of the transportation industry has led to the expansion of the automotive sector. Automotive business activities have the potential to cause several environmental problems, one of which is environmental pollution caused by used lubricating oil waste. One alternative effort to process lubricating oil waste is the adsorption method. This research aims to determine the ability or effectiveness of bentonite-chitosan composites in adsorbing waste lubricating oil. This research began by synthesizing Bentonite-Chitosan composites. The successfully synthesized material was then characterized using X-ray diffraction (XRD) and Fourier Transform Infra Red (FTIR) instruments. After that, it will be applied to used lubricating oil waste with variations in time and mass variations. The ability of the Bentonite-Chitosan composite to adsorb waste lubricating oil will be seen through the viscosity test results. The viscosity test results show a significant influence on the viscosity of the used lubricating oil. Meanwhile, the results of viscosity testing for mass variations show that the more bentonite-chitosan composite used, the greater the viscosity increase value. The highest viscosity value was obtained in the bentonite-chitosan composite of 15 g with a time of 5 hours at 7,75 cSt.

NM-polynomial and neighborhood degree-based indices in graph theory: a study on non-kekulean benzenoid graphs

Adnan Asghar — 2025-05-31

In this study, we explore the neighborhood degree sum-based topological indices of Non-Kekulean Benzenoid graphs Kn using graph theory and computational tools. The novelty of this work lies in the application of the neighborhood M-polynomial (NM-polynomial) to derive various topological indices, which provide deep insights into the structural properties of Non-Kekulean Benzenoid systems. We compute several indices, including the third version of the Zagreb index, neighborhood second Zagreb index, neighborhood forgotten topological index, and others, using edge partitioning and combinatorial methods. The results are graphically represented and compared using MATLAB and Maple, revealing significant relationships between the molecular topology and the computed indices. Our findings demonstrate that the ND₃ index is the most dominant, while the index increases more slowly compared to other indices. This study not only advances the understanding of Non-Kekulean Benzenoid graphs but also highlights the effectiveness of combining mathematical methodologies with computational tools for molecular structure analysis. The results contribute to the fields of graph theory and computational chemistry, offering a foundation for future research on diverse molecular structures.

Molecular docking study of catharanthus roseus compounds as potential ABL1 inhibitors for leukemia treatment

Muhammad Farid — 2025-05-31

Leukemia is one type of cancer with a high mortality rate, caused by the proliferation of abnormal white blood cells that disrupt hematopoiesis function. Conventional therapies, such as chemotherapy and targeted therapy, often face challenges in the form of side effects and drug resistance. This study aims to evaluate the potential of Catharanthus roseus as a leukemia therapeutic agent through in silico. The docking process uses autodock, and ADMET prediction uses SwissADME and PKCMS. The study used the ABL1 protein (PDB ID: 4TWP) as a target with active compounds of Catharanthus roseus. The validation process of the docking method showed an RMSD value of 0.705 Å, indicating that the method used was valid. The results of the docking simulation showed that vindoline had the best affinity after native ligands with a binding energy of -8.64 kcal/mol, followed by catharanthine -6.16 kcal/mol and tryptophan -3.87 kcal/mol. ADMET prediction analysis showed that vindoline and catharanthine had promising pharmacokinetic and toxicity profiles, such as good blood-brain barrier (BBB) permeability and did not inhibit the CYP3A4 enzyme. These results indicate that vindoline and catharanthine are potential alternative leukemia treatments with high efficacy and low risk of side effects. This study provides a basis for further exploration of Catharanthus roseus in the development of effective and safe leukemia therapies.

Screening, molecular docking and dynamic simulations of bioactive compounds from Prunus africana’s stem bark for potential prostate cancer inhibitors

Nnenna Winifred Odozi — 2025-05-31

Prostate cancer is a major health problem for men, with few effective treatment choices. The growing interest in plant-based medicines needs more research into their safety and efficacy. In this study, twenty-seven (27) phytochemicals found in Prunus africana stem bark are evaluated using in silico methodologies such as toxicological and virtual screening, molecular docking, and molecular dynamics simulations. The PASS server projected that twenty (20) of these chemicals had anticancer properties. Molecular docking studies revealed that four bioactive compounds—β-Sitosterol (-8.9 kcal/mol), Campesterol (-8.7 kcal/mol), Prunetrin (-8.7 kcal/mol), and Stigmastan-3,5-diene (-8.7 kcal/mol)—have higher binding affinities than Flutamide (-8.6 kcal/mol), a commonly androgen receptor inhibitor. Further molecular dynamics simulations indicated that these compounds have comparable or greater stability than Flutamide. These data indicate that Prunus africana-derived phytochemicals could be viable candidates for prostate cancer treatment, necessitating further experimental validation.

Network pharmacology and molecular docking simulation uncovered the potential of hexacyclinic acid as anti-osteoarthritis by regulating IL-17 signaling pathway

Arif Setiawansyah — 2025-05-31

Hexacyclinic acid has shown promising pharmacological activities, yet its molecular mechanisms and therapeutic potential remain largely unexplored. This study aimed to identify potential disease targets and elucidate the mechanism of action of hexacyclinic acid using an integrated computational approach. We employed network pharmacology analysis to predict potential targets and pathways of hexacyclinic acid using SuperPred and Swiss Target server, followed by protein-protein interaction network construction via STRING database. Pathway enrichment analysis was performed using ShyniGO and DAVID databases. Molecular docking studies were conducted using AutoDock Vina to evaluate binding affinities between hexacyclinic acid and identified target proteins. Binding poses and interactions were visualized using Biovia Discovery Studio Visualizer. Disease prediction analysis identified osteoarthritis as the most promising target, with the IL-17 signaling pathway emerging as the most significant KEGG pathway. TNF-α and IL-1β were identified as key molecular targets within this pathway. Molecular docking simulations corroborated these findings, revealing favorable binding energies between hexacyclinic acid and TNF-α (-8.62 kcal/mol) and IL-1β (-8.76 kcal/mol). These results suggest that hexacyclinic acid may exert its anti-osteoarthritis effects by modulating the IL-17 signaling pathway, particularly through interactions with TNF-α and IL-1β. The strong binding affinities observed indicate a potentially high efficacy of hexacyclinic acid in targeting these inflammatory mediators. These results have significant clinical implications, potentially leading to the development of new therapeutic strategies for osteoarthritis management with reduced side effects compared to current treatments. Future research should focus on experimental validation through in vitro and in vivo models to confirm these computational predictions and establish hexacyclinic acid as a viable candidate for clinical development

Hydrothermal synthesis of crystalline Aluminium(III)-Tartrate: effect of tartrate type and molar ratio

Yuniar Ponco Prananto — 2025-05-31

Aluminium(III)-tartrate (Al-T) complex is a compound that commonly used as mordent in textile dyeing. This complex is soluble in hot water; thus, information on the isolation of crystallised Al-T is limited. Isolation of crystallised Al-T is needed to gain a high purity complex for further application in the textile industry. This study aims to synthesize and isolate crystalline complex of Al-T. Hydrothermal method was used to obtain the targeted complex. Effects of tartrate precursor and Al(III):tartrate mol ratio in the synthesis of Al-T complex were also investigated. The synthesis was done at 150 °C for 24 hours in several Al(III):tartrate mol ratios (1:2, 2:1, and 2:3) using two different tartrate precursors, namely L-tartaric acid and KNa-tartrate. The synthesized complexes were identified by infrared spectroscopy and powder-XRD analyses, and then further characterised by UV Vis - DRS, DTA-TGA, and SEM. Experimental data shows that the mol ratio affects the precipitation of the Al-T complex, in which a white crystalline solid was only precipitated out from the 2:1 reaction by both tartrate precursors. Different tartrate precursors used in the synthesis may alter the crystallization and result in an Al-T complex with slightly different thermal decomposition profile, UV-Vis DRS spectra profile, and different yield due to the different nature of the tartrate precursor. This finding is expected to support the possibility of Al-T mass production as mordent in textile dyeing

Effectiveness test of microfilter mask based on straw waste cellulose fiber biopolymer

Hazi Rofiqoh — 2025-05-31

Straw waste, which is often underutilized, contains abundant cellulose that holds potential as a raw material for environmentally friendly filtration technologies. The conversion of agricultural waste into value-added products, such as mask microfilters, aligns with the increasing demand for sustainable materials, particularly in the context of public health protection. Harnessing cellulose from straw offers a promising alternative to synthetic fibers commonly used in mask production, while simultaneously addressing waste management challenges. This study aims to determine the characterization of microfilter masks from straw waste and the effectiveness of straw microfilters used in cloth masks. Cellulose from straw waste can be used as a mask microfilter by going through several stages, such as: preparation, extraction, delignification, bleaching, characterization, and making mask microfilters and effectiveness tests. The characterization of structure, morphology and topology from the straw waste cellulose has not been fully degraded from lignin as shown from the aromatic C = C stretching vibrations on lignin at wave numbers 1638.34 cm^-1, 1648 cm^-1, and 1583.56 cm^-1of FTIR also SEM tools at 3600 times magnification. The effectiveness of the microfilter mask is 94% and 91% as evidenced by each bacterial filtration test and the decreasing data of the dust filtration test.

Eco-friendly designing of zinc oxide nanoparticle as a potential semiconducting device for H2O-capture: a density functional theory study

Fatemeh Mollaamin — 2025-05-31

We employ first-principles calculations to investigate the structural stability and electronic properties of zinc oxide (ZnO) nanocluster adsorbed with H₂O molecule. A comprehensive investigation on H₂O grabbing by ZnO nanocluster was carried out using DFT computations at the CAM–B3LYP–D3/6–311+G (d, p) level of theory. The hypothesis of the energy adsorption phenomenon was confirmed by density distributions of CDD, TDOS/PDOS/OPDOS, and ELF for ZnO and ZnO–H₂O. A vaster jointed area engaged by an isosurface map for H/OH adsorption on ZnO surface towards formation of ZnO–H₂O complex due to labeling atoms of O1, Zn15, O27, H29, H30. Therefore, it can be considered that zinc in the functionalized ZnO might have more impressive sensitivity for accepting the electrons in the process of H/OH adsorption. It is considerable that when all surface atoms of ZnO are coated by OH and H groups, the semiconducting behavior is recovered. Our results open up the possibility of tailoring the electronic properties by controlling the surface adsorption sites. The nanoclusters of bare ZnO and ZnO–H₂O can be defined by ELF graphs owing to exploring their delocalization/localization characterizations of electrons and chemical bonds. The results indicate that the stability and the optical gap are related to the sizes and symmetries of the clusters. Further, it is shown that the structures have much greater impact on the optical gap, there is the dipole-forbidden transition in the optical gap for high symmetric structures.

Exploration of secondary metabolite profile in the n-hexane fraction of Rhizophora mucronata, Avicennia marina, and Sonneratia alba

Raehanul Maziya — 2025-05-31

Indonesia is a maritime and archipelagic country with an ocean area of almost two-thirds of its total area, with a coastline stretching 99.123 km from Sabang to Merauke. According to Indonesian Law Number 1 of 2014, it is mentioned that one of the most important biological resources of the coast is mangroves. Some mangrove species commonly found on Lombok Island are Rhizophora mucronata, Sonneratia alba, and Avicennia marina. However, there has not been much exploration of the compound content in these mangroves. Therefore, this study aimed to identify the secondary metabolites of the n-hexane fraction of the three mangrove species using Gas Chromatography-Mass Spectrometry (GC-MS). The leaves of each mangrove species were extracted by sonication method using 96% ethanol solvent, followed by multistage fractionation using n-hexane and water. GC-MS analyzed the n-hexane fraction of each mangrove species. The GC-MS analysis revealed that in the n-hexane fraction of mangrove leaves Rhizophora mucronata and Avicennia marina there were 10 compounds, while Sonneratia alba obtained five compounds. The compounds with the highest intensity in the n-hexane fraction of mangrove leaves of Rhizophora mucronata, Sonneratia alba, and Avicennia marina were squalene (41.71%), ethyl oleate (87.53%), and ethyl oleate (44.02%), respectively. Squalene was reported to have antioxidant and anticancer activities. The ethyl oleate was reported to have bactericidal activity on gram-positive and negative bacteria. The three types of mangrove leaves can be an alternative source of medicine

Biomass waste as a photoprotective agent in the formulation of sunscreen preparation

Elzandra Imola Vioniken — 2025-05-31

UVA and UVB radiation from sunlight may lead to erythema and skin cancer. Those risks can be reduced by using photoprotective agents. Sunscreen is a photoprotective agent that successfully protects the skin from ultraviolet radiation. However, the active ingredients containing synthetic chemicals can hurt the skin. This review provides knowledge regarding using lignin compounds obtained from biomass waste as photoprotective agents that have been investigated for performance. The method of study applied is a literature review of original research conducted within the last ten years. Data were searched using the keywords biomass waste, photoprotective, and sunscreen on the Pubmed and Google Scholar websites. The results showed that lignin can be found in varying levels of biomass waste, such as banana stems, coconut shells, corn stalks, rice straws, and others. Delignification of lignin from biomass can be accomplished using basic solvents, acidic solvents, organosolvents, and Deep Eutectic Solvents (DES). The delignification procedure using DES is considered more environmentally friendly and less toxic. The higher the lignin concentration in the cream, the greater the SPF value. This is because lignin contains phenolic, ketone, and other chromophore functional groups capable of absorbing UV radiation. Furthermore, converting lignin molecules into nanoparticles and modifying their chemical structure may enhance the SPF value of lignin-containing creams. The addition of phenolic hydroxyl auxochrome groups and catechol units to the lignin molecule was found to increase the SPF value of lignin. It may be concluded that lignin can be utilized as a photoprotective agent, and biomass waste can be transformed into high-value cosmetic products.

Biological degradation of aflatoxin by microbe and enzyme: a review

Musyirna Nasution — 2025-06-05

Aflatoxins, produced by fungi like Aspergillus flavus and Aspergillus parasiticus, pose significant threats to food safety, impacting human and animal health while causing economic losses. Detoxifying aflatoxins is crucial to reducing contamination in food and feed. Enzymes and microorganisms present an eco-friendly and efficient solution for this purpose. This review highlights their roles in detoxification, focusing on bacteria, yeasts, and fungi that can degrade or bind aflatoxins, thereby lowering toxicity. Enzymes such as laccase, peroxidase, and reductase facilitate detoxification through oxidative and hydrolytic degradation. The efficiency of these methods depends on factors like pH, substrate availability, and temperature. Understanding the interactions between enzymes, microorganisms, and aflatoxins is essential for optimizing detoxification strategies. While promising, further research is needed to enhance their application in food safety.