Molekul: Jurnal Ilmiah Kimia
The MOLEKUL is dedicated to fostering advancements in all branches of chemistry and its diverse sub-disciplines. It aims to publish high-quality research encompassing a wide range of topics, including but not limited to Pharmaceutical Chemistry, Biological Activities of Synthetic Drugs, Environmental Chemistry, Biochemistry, Polymer Chemistry, Petroleum Chemistry, and Agricultural Chemistry. By providing a platform for rigorous scientific inquiry and dissemination of knowledge, the journal strives to contribute to the understanding, innovation, and practical applications of chemistry in various fields. We encourage submissions that explore new methodologies, elucidate fundamental principles, address pressing challenges, and demonstrate the potential for real-world impact. Our journal welcomes original research articles, reviews, and perspectives from researchers, scholars, and professionals across the global scientific community, promoting interdisciplinary collaboration and the advancement of chemical sciences. The scope of this journal encompasses a wide range of topics within the field of chemistry, with a particular focus on advancing knowledge and innovation in the following areas: 1. Theoretical Chemistry and Environmental Chemistry: This includes theoretical studies, computational modeling, and experimental investigations related to chemical reactivity, molecular structures, spectroscopy, and the environmental fate and impact of chemicals. 2. Materials Synthesis for Energy and Environmental Applications: The journal welcomes research on the synthesis, characterization, and application of materials for energy storage, catalysis, solar energy conversion, pollution mitigation, and sustainable environmental technologies. 3. Isolation, Purification, and Modification of Biomolecules: Manuscripts addressing the isolation, purification, and modification of biomolecules, such as proteins, nucleic acids, carbohydrates, and lipids, along with their applications in areas such as biotechnology, drug discovery, and diagnostics, are of particular interest. 4. Fabrication, Development, and Validation of Analytical Methods: The journal encourages submissions focusing on the development and optimization of analytical techniques, including chromatography, spectroscopy, electrochemistry, and mass spectrometry. Topics may include method validation, sample preparation, quality control, and applications in diverse fields.
Articles
218 Documents
<![CDATA[Isolation and Identification of Secondary Metabolites from Etlingera rubroloba Rhizome and Their Biological Activity as Antimicrobial and Antioxidant ]]>
<![CDATA[Malaka, Muhammad Hajrul]]>;
<![CDATA[Solo, Dian Munasari]]>;
<![CDATA[Trinovitasari, Nita]]>;
<![CDATA[Sahidin, Sahidin]]>
<![CDATA[ Molekul Vol 20 No 3 (2025) ]]>
Publisher : <![CDATA[Universitas Jenderal Soedirman ]]>
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DOI: 10.20884/1.jm.2025.20.3.9752
<![CDATA[ABSTRACT. Etlingera is a genus known for its potential medicinal properties. Etlingera rubroloba A.D. Poulsen is a recently identified species within the Etlingera genus found in Southeast Sulawesi. This study aims to isolate and identify secondary metabolite compounds from the methanol extract of the E.rubroloba A.D. Poulsen rhizome and its activity as an antimicrobial and antioxidant. The compound was isolated by using Thin Layer Chromatography (TLC), Vacuum Liquid Chromatography (VLC), and Radial Chromatography (RC) techniques. Isolated compounds were identified by 1H and 13C NMR spectroscopy techniques and compared the data with reference. Antimicrobial tests were carried out on Escherichia coli, Streptococcus mutans, and Candida albicans by broth microdilution method. The antioxidant test was carried out using the 1,1-dipheny1-2-picrylhydrazyl (DPPH) method. Four isolated compounds were successfully isolated : stigmasterol (1); 1,7-diphenyl-6-hepten-3-on; (2); and 1,7-diphenyl-heptan-3-on (3); and sinapyl alcohol diacetate (4). Antimicrobial activity test results extract were active against all bacteria and C. albicans. The results of antioxidant activity test showed that extract, compound 2, 3, and 4 had strong and medium antioxidant activity with IC50 values at 75.05 μg/mL; 201.4 μg/mL; 207.88 μg/mL, and 190.59 μg/mL, respectively. Keywords: antioxidant, antimicrobial, DPPH, Etlingera, isolation]]>
<![CDATA[Characteristics of Purified Lignin Obtained from Metroxylon Sagu Palm Fronds, Oil Palm Fronds, Cratoxylum arborescens, and Eucalyptus pellita via Soda-Methylanthraquinone Pulping ]]>
<![CDATA[Evelyn, Evelyn]]>;
<![CDATA[Utami, Syelvia Putri]]>;
<![CDATA[Yusnimar, Yusnimar]]>;
<![CDATA[Fermi, Iwan]]>;
<![CDATA[Chairul, Chairul]]>;
<![CDATA[Ohi, Hiroshi]]>
<![CDATA[ Molekul Vol 20 No 3 (2025) ]]>
Publisher : <![CDATA[Universitas Jenderal Soedirman ]]>
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DOI: 10.20884/1.jm.2025.20.3.11016
<![CDATA[ABSTRACT. Lignin is a valuable material that can be obtained from the black liquor generated during dissolving pulp production from lignocellulosic materials. Lignin can be used to produce biopolymers, fuels, value-added chemicals, and other functional materials. This study investigates the isolation and characterization of lignin from four lignocellulosic biomass sources i.e. Metroxylon sagu palm fronds (SPF), oil palm fronds (OPF), Cratoxylum arborescens, and Eucalyptus pellita using environmentally friendly soda–methylanthraquinone (soda–MAQ, 160 ºC for 1.5 h) pulping followed by acid precipitation with hydrochloric acid (pH 2.0-2.5). The lignin yield varied among the materials (68.3-88.8%), with E. pellita showing the highest recovery. SEM analysis revealed distinct differences in lignin morphology, where E. pellita lignin exhibited a more condensed and homogeneous structure compared to the more fragmented forms from non-wood biomass. FT-IR spectra confirmed the presence of guaiacyl, syringyl, and hydroxyl phenol units in all samples. EDX analysis supported the natural lignin composition, especially in E. pellita, OPF, and C. arborescens. Among the four sources, lignin from E. pellita demonstrated the greatest potential for value-added applications, followed by C. arborescens and OPF. These findings provide valuable insight into lignin recovery from diverse biomass and its suitability for further bioproduct development. Keywords: Biomass, characterization, dissolving pulp, lignin, soda-methylanthraquinone]]>
<![CDATA[Structural Insights into Mutant and Wild-Type InhA Proteins: Implications for Targeting Tuberculosis and the Role of NAD Cofactors ]]>
<![CDATA[Dwi Iryani, Ryscha]]>;
<![CDATA[Ahmad, Faozan]]>;
<![CDATA[Muscifa, Zahra Silmi]]>;
<![CDATA[Wahyudi, Setyanto Tri]]>
<![CDATA[ Molekul Vol 20 No 3 (2025) ]]>
Publisher : <![CDATA[Universitas Jenderal Soedirman ]]>
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DOI: 10.20884/1.jm.2025.20.3.11655
<![CDATA[ABSTRACT. The high death rate and prevalence of multidrug-resistant tuberculosis (MDR-TB) pose a significant global health challenge. Enoyl-acyl carrier protein reductase (InhA) from Mycobacterium tuberculosis is one of the main targets for drug development to treat tuberculosis. Wever, mutations in the InhA structure found in Mycobacterium tuberculosis are responsible for MDR-TB. The Protein Data Bank (PDB) 3D structure of InhA was used in this study. The PDB has 102 3D structures, with 77 structures for wild-type proteins and 25 structures for mutant proteins. The structures with the best resolution values and most favorable region statistics in Ramachandran plots were selected, and redocking and cross-docking simulations were performed with Autodock Vina software to study the binding affinity of protein-ligand complexes and to assess the impact of mutations on binding affinity. This research also provides insights into the influence of Nicotinamide Adenine Dinucleotide (NAD) cofactors, which increase ligand binding efficiency. The results show how important the NAD cofactor is for improving ligand binding and how mutations can change the therapeutic potential of the found ligands. They also give suggestions for structures that can be used to make drugs that fight multidrug-resistant tuberculosis. Based on the docking results, with an RMSD value of less than 2.00 Å, the structures recommended for the virtual screening stage are 5COQ, 5CP8, and 5OIF for mutant proteins and 2X23, 4BQP, 4D0S, 4OHU, 4OXK, 4TRJ, and 5MTR for the wild-type protein. Keywords: Autodock Vina, Enoyl-acyl carrier protein reductase (InhA), multidrug-resistant tuberculosis (MDR-TB), NAD, Tubercolosis.]]>
<![CDATA[Batik Wastewater Treatment by Using Mono and Polyculture Phytoremediation Utilized Giant Salvinia (Salvinia molesta) and Water Spinach (Ipomoea aquatica) ]]>
<![CDATA[Bastiana, Adinda Putri]]>;
<![CDATA[Siswanta, Dwi]]>;
<![CDATA[Suherman, Suherman]]>
<![CDATA[ Molekul Vol 20 No 3 (2025) ]]>
Publisher : <![CDATA[Universitas Jenderal Soedirman ]]>
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DOI: 10.20884/1.jm.2025.20.3.12164
<![CDATA[ABSTRACT. Phytoremediation with mono and polyculture systems of giant salvinia (Salvinia molesta) and water spinach (Ipomoea aquatica) plants for the treatment of batik wastewater has been carried out. This research aims to study the effect of giant salvinia and water spinach plants in reducing pollutant levels in batik wastewater, determine the order kinetics of Cu, TDS, and BOD reduction in monoculture and polyculture systems, and determine the effectiveness of Cu, TDS, and BOD reduction in monoculture against polyculture system. The research methodology included two main treatments, namely phytoremediation and data analysis. Phytoremediation was carried out by varying the combination of water spinach and giant salvinia plants with ratio of 0:100, 50:50, and 100:0 with a total plant mass of 100 gr. Analysis was conducted based on spectrophotometric and gravimetric principles. The results of the analysis were tested for significance by ANOVA test. Research data showed that polyculture of giant salvinia (Salvinia molesta) and water spinach (Ipomoea aquatica) could increase the effectiveness of reducing Cu metal by 91%, dye by 90%, and TDS by 36%. While polyculture system has better effectiveness in reducing Cu metal, TDS and dyes concentration than monoculture system, but the difference in effectiveness is not statistically significant. Keywords: Batik wastewater, Ipomoea aquatica, mono and polyculture, phytoremediation, Salvinia molesta.]]>
<![CDATA[Computational Study on Apoptosis-Inducing Factor (AIF)-Mediated Modulation of Menadione using Molecular Docking and Parametrized Quantum Methods ]]>
<![CDATA[Listyawati, Muklisatum]]>;
<![CDATA[Hildayani, Suci Zulaikha]]>;
<![CDATA[Ledyastuti, Mia]]>;
<![CDATA[Warganegara, Fida Madayanti]]>;
<![CDATA[Martoprawiro, Muhamad Abdulkadir]]>
<![CDATA[ Molekul Vol 20 No 3 (2025) ]]>
Publisher : <![CDATA[Universitas Jenderal Soedirman ]]>
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DOI: 10.20884/1.jm.2025.20.3.12428
<![CDATA[ABSTRACT. Apoptosis-inducing factor (AIF) is a protein that is crucial for apoptosis which its dysregulation has been connected to the emergence of cancer. Mitochondria are organelles that in healthy cells function as energy factories that are important for maintaining cell life. AIF is located in the mitochondrial intermembrane space with active sites, namely FAD and NADH. Meanwhile in the recent studies, quinone compounds have shown potential as anti-cancer agents by targeting mitochondrial function, but the mechanism is still unclear. In this study, we used computational methods, including molecular docking and the Divide-and-Conquer Density Functional Tight-Binding Molecular Dynamics (DCDFTBMD) method, a type of parametrized quantum calculation, to investigate the interaction between mitochondrial AIF and menadione, as a quinone compound with anticancer potential. From the calculation result, AIF interaction with menadione was stronger in the FAD domain than in NADH. The partial charges of the ligands before and after the interactions were calculated using the DCDFTBMD technique, and the results show that the charge in the bonding area becomes more negative. This indicates the strengthening of electrostatic interactions through polarization effects in the bonding molecule. Additionally, it was discovered through this study's data that all ligands interacted with the ser-175 residue in the AIF protein. These residues are modulated by the involvement of AIF in the cell death process. From this study, it can be concluded that menadione has the potential as an anticancer agent through the AIF modulation mechanism. Keywords: AIF, enzyme-catalyzed modulation, docking, quantum parametrization, menadione]]>
<![CDATA[In Vitro Antioxidant and α-Glucosidase Inhibitor Metabolites of Chrysanthemum indicum Flower Represented by Molecular Networking ]]>
<![CDATA[Darsih, Cici]]>;
<![CDATA[Azzizah, Rikka Nur]]>;
<![CDATA[Siswanti, Dwi Umi]]>;
<![CDATA[Laksitorini, Marlyn Dian]]>
<![CDATA[ Molekul Vol 20 No 3 (2025) ]]>
Publisher : <![CDATA[Universitas Jenderal Soedirman ]]>
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DOI: 10.20884/1.jm.2025.20.3.12831
<![CDATA[ABSTRACT. Chrysanthemum indicum flower is known as a Chinese medicinal plant and is consumed as a tea or food supplement. Several research reported the profiling metabolites of this flower using High-Performance Liquid Chromatography (HPLC) or Liquid Chromatography Mass Spectroscopy (LC-MS). However, there is a limitation of those methods, which are the yields several formula obtained by searching in database based on parent masses so give less effectiveness identify of compound. This study aimed to identify the metabolites in the ethanolic extract of C. indicum using a de-replication strategy by coupling Liquid Chromatography Orbitrap HRMS with a molecular network approach. This study also evaluated the total phenolic contents (TPC) using Folin-Ciocalteu method, Fourier Transfer Infrared (FTIR) Spectroscopy, while the scavenging activity against DPPH radical method was used to determine the antioxidant activity and the inhibition of α-glucosidase was conducted using α-glucosidase assay. The studies showed that there were diverse families of metabolites were putatively identified in C. indicum such as flavonoids and derivates, amino acids, fatty acids and derivates, phenol and derivates, terpenoids, and glucose. The detailed metabolites in extract were approached using application of molecular networking. In agreement with the molecular networking, the extract exerted strong antioxidant activity with % inhibition value of 76.20±1.35 at 100 µg/mL. Whereas, the α-glucosidase inhibitory activity showed good activity with % inhibition value of 83.04±0.52 at 50 µg/mL. The results of this study provide a new metabolite library for C. indicum ethanol extract as well as the confirmation of some of its biological activities. Keywords: Chrysanthemum, profiling metabolites, LC-HRMS]]>
<![CDATA[Effect of Cosolvent and Polymer HPMC P.603/PVA-based Lamotrigine Orodispersible Film: Optimization and Physicochemical Characterization ]]>
<![CDATA[Nining, Nining]]>;
<![CDATA[Amalia, Anisa]]>;
<![CDATA[Benita, Clara]]>;
<![CDATA[Andriyani, Agnes Aga]]>;
<![CDATA[Supandi, Supandi]]>
<![CDATA[ Molekul Vol 20 No 3 (2025) ]]>
Publisher : <![CDATA[Universitas Jenderal Soedirman ]]>
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DOI: 10.20884/1.jm.2025.20.3.12949
<![CDATA[ABSTRACT. Lamotrigine (LTG), classified as BCS class II, is dissolved in cosolvent ethanol (EtOH) or ethyl acetate (EA) to enhance solubility. The objectives of this study are to identify the appropriate formulation of LTG orodispersible film (OF) based on hydroxypropyl methylcellulose Pharmacoat® 603 and polyvinyl alcohol (HPMC P.603/PVA) polymer with EtOH or EA solvency using Central Composite Design in Response Surface Methodology (CCD-RSM). An experimental approach was utilized to investigate the effect of cosolvent amount and HPMC P.603/PVA ratios on the film disintegration time (DT) and folding endurance (FE). The optimized OF-EA composition was 0.46 HPMC P.603/PVA ratio and 3.66% EA with a desirability of 0.817. In comparison, the optimal OF-EtOH composition was 0.87 HPMC P.603/PVA ratio and 6.19% EtOH with a desirability of 0.843. The characteristic data for the optimal formulas include: OF-EtOH: weight variation 92.05±4.81 mg, thickness 0.15±0.01 mm, DT 36.11±1.48 sec, and FE 310.33±5.03; and OF-EA: weight variation 93.72±1.50 mg, thickness 0.16±0.00 mm, DT 26.73±3.32 sec, and FE 470.6±37.44. Based on the OF-EtOH FE, the HPMC P.603/PVA ratio had a greater effect compared to the amount of EtOH (p<0.05). The analysis of variance (ANOVA) demonstrated that the amount of EA had a greater impact compared to the HPMC P.603/PVA ratio, with statistical significance (p<0.05). The EtOH cosolvent was preferable to EA based on the LTG solubility and OF dissolution profile. LTG OF had favorable physicochemical properties and showed promise as a rapid-dissolving formulation for therapeutic purposes. Keywords: Central composite design, cosolvency, disintegration time, folding endurance, oral film.]]>
<![CDATA[Synthesis and Cytotoxic Activity of Methoxylated Chalcones in Breast Cancer MCF-7 and Prostate Cancer DU-145 Cell Lines ]]>
<![CDATA[Fareza, Muhamad Salman]]>;
<![CDATA[Samudra, Genta Hafied Naga]]>;
<![CDATA[Asrada, Syahdan]]>;
<![CDATA[Fischellya, Dafi]]>;
<![CDATA[Wijaya, Triyadi Hendra]]>;
<![CDATA[Choironi, Nur Amalia]]>;
<![CDATA[Wasito, Hendri]]>;
<![CDATA[Suhesti, Tuti Sri]]>;
<![CDATA[Mustikaningtyas, Ika]]>;
<![CDATA[Rehana, Rehana]]>;
<![CDATA[Setiyabudi, Lulu]]>;
<![CDATA[Sarmoko, Sarmoko]]>
<![CDATA[ Molekul Vol 20 No 3 (2025) ]]>
Publisher : <![CDATA[Universitas Jenderal Soedirman ]]>
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DOI: 10.20884/1.jm.2025.20.3.13612
<![CDATA[Chalcones, a class of naturally occurring compounds, exhibit a broad spectrum of biological activities, including anticancer properties. In this study, a series of methoxylated chalcones were synthesized via Claisen-Schmidt condensation and evaluated for cytotoxic activity against breast cancer MCF-7 and prostate cancer DU-145 cell lines. The synthetic route involved Claisen-Schmidt condensation, leading to various methoxy-substituted chalcone derivatives. The structures of the synthesized chalcones were confirmed through NMR and mass spectrometry. Cytotoxicity was assessed using the PrestoBlue assay, with 4-bromochalcone (compound 2) displaying the highest cytotoxic activity against MCF-7 cancer cell lines (IC50 = 26.99 µM). These results indicate that methoxylated chalcones hold promise as potential lead compounds for the development of new anticancer agents targeting breast and prostate cancer.]]>
<![CDATA[Band Gap Energy of Some Kekuléan Polycyclic Aromatic Hydrocarbon as Finite-Size Graphene: A DFT Study ]]>
<![CDATA[Aziz, Hafiz Aji]]>;
<![CDATA[Mulya, Fadjar]]>;
<![CDATA[Kuamit, Thanawit]]>;
<![CDATA[Pranowo, Harno Dwi]]>
<![CDATA[ Molekul Vol 20 No 3 (2025) ]]>
Publisher : <![CDATA[Universitas Jenderal Soedirman ]]>
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DOI: 10.20884/1.jm.2025.20.3.14461
<![CDATA[Abstract. The effect of size and shapes of some Kekuléan Polycyclic Aromatic Hydrocarbon (PAH) were studied using the density functional theory with B3LYP hybrid function and LANL2DZ basis set using Gaussian09 software program. Four different geometries of PAH: Linear (L), Hexagonal (H), Zigzag (Z) and Rhombus (R) were evaluated. The results showed that band gap energy (Eg) tends to decrease as the size of the increase, but some geometry decrease faster. Simple analysis also showed that |log(N)| = o(Eg(N)) for L, H and R geometries, indicating that Eg will become 0 for a finite size. These trends indicate that PAH size and shape can be tuned to modulate electronic properties and redox behavior, offering routes to optimize PAH-based anodes for LIBs. In terms of industrial relevance, the ability to tailor Eg through geometry provides design guidelines to achieve higher energy density, faster charging, and improved cycling stability, while potentially enabling scalable and cost-effective synthesis and processing of carbon-based organic electrode materials. The findings support the development of PAH-based anodes as a viable pathway to enhance performance and manufacturability in lithium-ion battery technology. Keywords: Density functional theory, electronic structure, energy materials, polycyclic aromatic hydrocarbons, shape effect, size effect]]>
<![CDATA[Development and Validation of Zerumbone Analysis Method Using Ultraviolet-Visible Spectrophotometry ]]>
<![CDATA[Doloking, Haeria]]>;
<![CDATA[Muhlisuddin, Muhlisuddin]]>;
<![CDATA[Maddeppungeng, Nurul Muhlisah]]>
<![CDATA[ Molekul Vol 20 No 3 (2025) ]]>
Publisher : <![CDATA[Universitas Jenderal Soedirman ]]>
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DOI: 10.20884/1.jm.2025.20.3.15690
<![CDATA[ABSTRACT. Analytical method development ensures that an analytical procedure is suitable for the identification and quantification of compounds of interest. This study aimed to develop and validate a simple, cost-effective analytical method for the determination of zerumbone using UV-Vis spectrophotometry. Method validation was conducted according to ICH Q2(R2) guidelines, including tests for specificity, linearity, limit of detection (LOD), limit of quantification (LOQ), accuracy, and precision. Zerumbone exhibited a maximum absorption wavelength (λmax) of 212 nm when dissolved in dimethyl sulfoxide (DMSO). The method demonstrated excellent linearity with a determination coefficient (R2) of 0.9991 across a concentration range of 10-50 μg/mL. Accuracy, evaluated via recovery studies, ranged from 91,00% to 110,45%. Precision testing results in a % RSD of 0.58%. The calculated LOD and LOQ were 1.55 μg/mL and 4.70 μg/mL, respectively. This validated method is simple, rapid, and economical, making it a promising alternative for zerumbone analysis in quality control laboratories. Keywords: Zerumbone, Method Development, UV-Vis Spectrophotometry, Validation, ICH Guidelines.]]>
