Jurnal Kimia Valensi
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Fabrication of Calcite Calcium Carbonate from Eggshells Biogenic Waste Through Carbonation Method
Full text linkCalcium carbonate derived from eggshells has significant potential for use in drug delivery systems, pharmaceutical, food, catalyst, cement, and concrete industries. Although eggshell waste is non-toxic, its excessive accumulation in the environment may contribute to ecological issues. Colonizing pathogenic bacteria in unprocessed eggshell waste poses a potential health risk. The present study outlines the production of precipitated calcium carbonate (PCC) from eggshell waste through a calcination-carbonation process, offering a sustainable approach to its utilization. The calcination was carried out at 900 ºC. The carbonation process was performed in an HNO3 solution, and the NH3 solution was under-treated for 60 minutes. The results exhibited that the precipitated calcium carbonate (PCC) had a purity of 95.2% CaO. It possessed predominantly the calcite phase with a rhombohedral crystal system, as confirmed by the XRD analysis. The crystallite size of PCC was 109.5 nm, measured using the Debye-Scherrer equation. The phase composition of PCC was 99.3% calcite, 0.5% vaterite, and 0.2% aragonite. FTIR analysis further corroborated this data by showing a sharp and unsplit peak at 1419 cm-1, demonstrating the presence of a calcite phase. SEM images revealed a cubic-like morphology, a characteristic of the calcite form of calcium carbonate (CaCO3). The synthesized calcium carbonate in this study holds potential for applications in dental materials and as fillers in polymer matrices for food packaging
Search for SARS-CoV-2 Inhibitors. Is it still needed?Molecular Docking Study of Teicoplanin Derivatives and Vancomycin against SARS-CoV-2 Mpro
Full text linkCoronaviruses have been known since 2002 in the case of SARS (Severe Acute Respiratory Syndrome). SARS-CoV-2, the cause of the COVID-19 pandemic, is believed to be an evolution of the SARS-causing coronavirus (SARS-CoV). This evolution shows the complex interaction dynamics between the virus and the host, which have characterized the emergence of new SARS-CoV-2 strain variations until now. Therefore, the search for these antiviral drugs is still critical. MPro is one of the important proteins for the life cycle of pathogenic coronaviruses, so it is an attractive target for developing drugs that inhibit this virus. This study examined the interaction of teicoplanin derivatives and vancomycin as SARS-CoV-2 MPro (6LU7) inhibitors through molecular docking with Autodock Vina. The smallest RMSD value was selected and stored to calculate the energy value. The image of atoms in the ligand and receptor was processed with Autodock Tools, LigPlus, and PyMOL. The study showed that teicoplanin derivatives such as teicoplanin aglycone, teicoplanin-A3-1, and vancomycin had the potential as SARS-CoV-2 Mpro inhibitors. Based on the interaction at the active site and the obtained ΔG values, even the teicoplanin aglycon had a more significant inhibitory potential than other potent inhibitors such as N3
Experimental and Molecular Docking Study of 3′,4′,5′-Trimethoxychalcones Targeting Overexpressed Protein in HCT-116 Colon Cancer Cells
Full text linkCancer poses a substantial global health challenge. Colorectal cancer (CRC) is the second leading cause of cancer-related mortality after lung cancer and is associated with high mortality rates worldwide. Chalcones have attracted significant interest because of their diverse biological properties, including potential anticancer effects. In this study, five 3′,4′,5′-trimethoxychalcones (1-5) were tested against HCT-116 colon cancer cells using an MTT assay for the first time. Molecular docking was conducted to predict molecular interactions targeting three proteins (tubulin, EGFR, and CDK2). Among the five, four compounds (1, 3, 4, and 5) exhibited strong inhibitory activity against HCT-116 colon cells, with IC50 values < 10 µM. Compounds 1-5 showed potency as drug candidates based on the Lipinski rules and pharmacokinetic profiles using SwissADME and pkCSM online tools. Moreover, molecular docking was performed on compound 5 against three protein targets (tubulin, EGFR, CDK2) with binding affinities of -7.4, -7.3, and -8.5 kcal/mol, respectively, and showed major H-bond interactions. Therefore, these results suggest that compound 5 could be a potential inhibitor to be developed in future studies, both in vitro and in vivo, to understand its inhibition mechanism and efficacy
In-Silico Studies of Potential Anti-Alzheimer Compounds from Spondias dulcis
Full text linkAlzheimer\u27s is a chronic neurodegenerative disease characterized by low levels of acetylcholine and the accumulation of abnormal neuritic plaques, leading to rapid memory decline and cognitive impairment. Compounds found in the kedondong plant (Spondias dulcis) have been reported to exhibit in vitro activity as acetylcholinesterase inhibitors. This study examines the potential of active compounds in Spondias dulcis in their interaction with acetylcholinesterase, an enzyme implicated in the pathogenesis of Alzheimer\u27s disease. The enzyme was obtained from the Protein Data Bank (PDB ID: 4EY7). The test ligands were screened based on Lipinski\u27s rule and docked with the receptor. The results of molecular docking which yielded the five best affinity energy values were followed by ADMET testing (absorption, distribution, metabolism, excretion, and toxicity). The test ligand ellagic acid deoxyhexoside showed binding energy at -11.213 kcal/mol. Molecular dynamics simulations were performed using YASARA with AMBER14 force fields for 50 ns. The test ligand ellagic acid eoxyhexoside showed an MM-PBSA value of -51.277 kcal/mol and exhibited good complex stability with an average total RMSD value of 2 Å and low inter-residue fluctuation values. These findings are consistent with the results obtained from the comparator ligand, donepezil. Therefore, compounds in Spondias dulcis have the potential to act as acetylcholinesterase inhibitors and can be considered for the development of therapies for Alzheimer\u27s disease.
Exploration of Tempeh and Kidney Bean (Phaseolus vulgaris) Biscuits as Inhibitors of Angiotensin-Converting Enzyme (ACE-I)
Full text linkThe study aims to improve the nutritional value of biscuits made from wheat flour and red kidney bean tempeh flour to functional antihypertensive biscuit as functional food by inhibiting angiotension-converting enzyme (ACE-I). Kidney beans were fermented for 32 hours at room temperature using 0.2% tempeh yeast. The tempeh was dried and ground using blender, filtered through a 100-mesh sieve. Kidney bean tempeh flour was then mixed with wheat flour in ratios of 40:60, 50:50, 60:40, 70:30, and 80:20.The dough was mixed with eggs, margarine, butter, and sugar, then baked in an oven. Organoleptic tests showed that panelists preferred biscuits 70:30 ratio of kidney bean tempeh flour to wheat flour, with texture, color, and aroma scores all above 3.The highest ACE-inhibitory activity 95.58% was observed in biscuits with an 80:20 ratio. Maillard reaction products in the biscuits contributed to increased ACE-I activity. Peptides of kidney bean tempeh are believed to play an active role in lowering blood pressure in vitro. Total phenolic and flavonoid contents were 0.025 mg GAE and 0.323 mg QE/g, respectively. These compounds also enhanced ACE-inhibitory properties. Based on the research, biscuits made from kidney bean tempeh flour show promising potential for development as functional antihypertensive food
Synthesis and Characterization of Copoly(Anethole-Stearyl Acrylate) as Phenol Adsorbent
Full text linkThis study aims to synthesize copoly (Anethole-stearyl acrylate, SA) through cationic polymerization at room temperature (28–36°C) under a nitrogen atmosphere. The synthesis was carried out without a solvent using BF3O(C2H5)2 as the initiator. SA was added in varying weights of 2%, 4%, and 6% relative to anethole. The product obtained from the synthesis was then applied as a phenol adsorbent using the batch method at different contact times. FTIR (Fourier Transform Infrared) analysis showed that methoxy group (-OCH3) termination occurred at wavenumber 1147 cm-1, followed by the loss of vinyl group (C=C) at 1633–1654 cm-1. In addition, the loss of =C-H vinyl bending and stretching group absorption occurred at 964–998 cm-1 and 3025–3095 cm-1, respectively. Structural analysis using 1H-NMR showed the loss of the vinyl group proton signal at a chemical shift (δH) of 5.8–39 ppm. The addition of 2%, 4%, and 6% SA led to an increase in intrinsic viscosity of 26.891, 41.093, and 55.336, respectively. The morphology of copoly showed the presence of various cavities. The degradation temperature of the product increased with the addition of SA. During the application of copoly as a phenol adsorbent, the 6% (w/w) concentration had the largest adsorption capacity of 2.22 mg/g
A Novel Benzenesulfonylurea-Substituted Pyridazinone Derivative with Antidiabetic Effect as the Peroxisome Proliferator-activated Receptor (PPAR-γ) Agonist
Full text linkPeroxisome Proliferator-activated Receptor (PPAR-γ) protein is one of the target proteins for insulin sensitivity therapy in Type 2 DM. PPAR-γ has a key role as a nuclear receptor that regulates the expression of several metabolism-related genes. This research aims to synthesize a novel benzenesulfonylurea-substituted pyridazinone derivative, namely (E)-N\u27-(1-(4-(3-(4-methoxyphenyl)-6-oxopyridazin-1(6H)- yl)phenyl)ethylidene)-4-methylbenzenesulfonohydrazide (8) and predicted it activity as the PPAR-γ agonist using a molecular docking approach and ADMET profiles. The compound 8 was obtained through a Schiff base condensation reaction between compound 6, p-tosyl hydrazine, and a glacial acetic acid catalyst using monowave. The purity of the compound was determined by TLC test, and melting point measurement. The structure was confirmed through FTIR, 1H-NMR, C-NMR and HRMS analysis. Molecular docking studies were carried out on the crystal structure of the human PPAR-γ Ligand Binding Domain target protein in complex with the α-aryloxyphenyl acetic acid agonist (PDB ID 1ZEO). The results of the docking show that compound 8 has a lower binding free energy than rosiglitazone (positive control) with a free energy value (S score) = -13.513 kcal/mol and -8.3089 kcal/mol, respectively. Compound 8 can form two hydrogen bonds with residues His323 and Ser289, π-π interactions with Phe363 and π-H interactions with Cys285. The interactions are similar to the interaction between the native ligand agonists α-aryloxyphenyl acetic acid and rosiglitazone with the target protein. Furthermore, compound 8 is predicted to have a moderate ADME profile. The results support that compound 8 can be developed as a PPAR-γ agonist candidate for the antidiabetic therapeutic agent
Halal Authentication and Metabolite Mapping of Kombucha Products via Gas Chromatography-Mass Spectrometry (GC-MS) and Chemometric Analysis
Full text linkThe presence of ethanol in fermented beverages is a critical factor in the halal certification process. One of the key parameters for verifying the halal status of such products is the quantification of ethanol content. Kombucha tea, a fermented beverage produced from sugared tea and a Symbiotic Culture of Bacteria and Yeast (SCOBY), naturally contains ethanol as a byproduct of fermentation. This study aims to determine the ethanol content and differentiate the metabolite profiles of kombucha tea using a non-targeted metabolomics approach, based on variations in tea type, storage temperature, and duration. Ethanol levels were measured by gas chromatography, and metabolite profiling was conducted by gas chromatography–Mass Spectrometry (GC-MS), followed by Principal Component Analysis (PCA) to visualize compositional differences and identify characteristic compounds. The results indicated that tea type significantly influenced ethanol production. The ethanol content of kombucha prepared with black tea, green tea, and white tea was 0.1126% w/w ± 0.0003 v/v, 0.1708% w/w ± 0.0053 v/v, and 0.1301% w/w ± 0.0043 v/v, respectively. Green tea kombucha, which exhibited the highest ethanol content, was selected for storage analysis. During storage, ethanol levels increased slightly to 0.1789% w/w ± 0.0008 v/v in the first week, followed by a gradual decline to 0.1478% w/w ± 0.0071 v/v by the fourth week. Metabolomic profiling revealed distinct differences in secondary metabolite composition among the three tea variants, as evidenced by non-overlapping PCA groupings. Key discriminant compounds identified included ethyl acetate, ethyl octanoate, ethylamine, and (E)-2-decenal, which are proposed as characteristic markers for kombucha derived from black, green, and white teas. These findings contribute to understanding kombucha’s biochemical diversity and support halal verification through ethanol quantification and metabolite-based authentication
Synthesis and Antibacterial Activity of Chitosan-Cinamaldehyde/AgNp Schiff Base Composite
Full text linkChitosan is a material that has antibacterial properties. Chitosan was modified with cinnamaldehyde to form chitosan Schiff base, which acts as a capping agent in the synthesis of silver nanoparticles. The Schiff base product was modified again into a silver nanoparticle Schiff base composite to improve its ability as a capping agent and improve its antibacterial properties. This study aims to synthesize a chitosan-cinnamaldehyde/AgNP Schiff base composite (CCSB/AgNP) as an active ingredient with excellent antibacterial properties. The first stage was the synthesis of a chitosan-cinnamaldehyde Schiff base. In the second stage, the synthesis of the chitosan/AgNP composite was carried out by adding STPP with sonication and a water bath. The third stage involved synthesizing of the CCSB/AgNP composite using the same method as the second stage employing both heating and non-heating as well as sonication and non-sonication. The product was characterized using a UV-Vis spectrophotometer, FT-IR, SEM-EDX, mapping, and AAS. Antibacterial tests were performed on the synthesized product using the Total Plate Count (TPC) method. Chitosan has a molecular weight of 338080 g/mol and a degree of deacetylation of 65.09%. The Schiff base product of chitosan-cinnamaldehyde is a brownish-yellow solid with a yield of 76.9% (w/w) and a degree of substitution of 87.02%. The presence of Ag was confirmed by EDX mapping, which revealed mass percentages of 0.26%, 1.00%, and 3.97% for C/AgNP-1, C/AgNP-2, and CCSB/AgNP-2, respectively. The chitosan/AgNP product has a yield of 97% (w/w) and an SPR effect at 439 nm. The synthesis of CCSB/AgNP obtained a dark green solid with a yield of 87% (w/w) and an SPR effect at 433 nm. The antibacterial activity test yielded the highest percentage reduction in the number of bacteria in CCSB/AgNP at 3 days of observation at 95.1%, and 7 days at 94.1%.
Preparation and Characterization of Pt/TiO2 Nanotube Arrays (TNAs) Cathode by Photoreduction Method for Hydrogen Evolution
Full text linkTiO2 nanotube arrays were fabricated using a two-step anodization method. TNAs have been modified by the photoreduction technique with Pt as the cathode in the photoelectrocatalytic zone for the reduction reaction of H+ to produce hydrogen. TNAs with Pt were modified using H2PtCl6 as the precursor by immersion of this solution on the TNA substrate. Pt/TNAs were characterized using SEM-EDX, UV-Vis DRS, XRD, Raman Spectroscopy, Photoluminescence (PL), and photoelectrochemical analysis. The results show that the morphology of TNAs in the tube forms 2.1mm in height, and Pt nanoparticles are formed on the mouth wall of the tube with a size of approximately 10nm. EDX analysis shows that the composition of Pt/TNAs is approximately 0.15%, Ti 37.09%, and O 62.76%, indicating that Pt has been decorated on the TNAs photoanode. The band gap of Pt/TNAs was 2.82 eV. The diffractogram shows three groups of diffraction peaks, indicating the presence of anatase TiO2, Ti as a substrate, and Pt, which has been modified in the TNAs. The Raman peaks of TNAs are confirmed to appear at Raman shifts of 144.75, 196.51, 395.94, 517.14, and 638.85 cm-1. PEC cathodes for hydrogen production using Pt-decorated TNAs have been successfully prepared using photoreduction