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JURNAL KIMIA SAINS DAN APLIKASI
Published by Universitas Diponegoro
ISSN : 14108917     EISSN : 25979914     DOI : -
Core Subject : Science, Engineering,
Chemical Engineering, Chemistry & Bioengineering Chemistry Engineering
urnal Kimia Sains dan Aplikasi (p-ISSN: 1410-8917) and e-ISSN: 2597-9914) is published by Department of Chemistry, Diponegoro University. This journal is published four times per year and publishes research, review and short communication in field of Chemistry.
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Articles 5 Documents
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Search results for , issue "Vol 26, No 8 (2023): Volume 26 Issue 8 Year 2023" : 5 Documents clear
Optimization of Methylene Blue Dye Adsorption in Fixed Bed Column Packed with Tea Waste via Response Surface Methodology Novi Sylvia; Rozanna Dewi; Zulnazri Zulnazri; Hendi Setiawan; Dinda Humaira; Mutia Reza
Jurnal Kimia Sains dan Aplikasi Vol 26, No 8 (2023): Volume 26 Issue 8 Year 2023
Publisher : Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14710/jksa.26.8.310-317

Abstract

Tea waste is a low-cost alternative material for making adsorbent to remove methylene blue from synthetic dye wastewater perpetually. Optimization of the adsorbent process utilized Response Surface Methodology (RSM) and a continuously operating system in a fixed bed column. The independent variables in the research are X1 (bed height), X2 (contact time), and X3 (flow rate). The dependent variable is Y1 (removal efficiency) with a matrix design by Box-Behnken. The optimum condition of methylene blue (MB) B removal was found at X1=16 cm, X2=90 min, and X3=4 L/min with an adsorption efficiency of 90.45%. After the activation and adsorption of MB dye, the complete FTIR spectrum shows a distinct peak at 2933.7 cm-1. The results of the EDX analysis performed on tea waste reveal the presence of nitrogen (element N) following the adsorption process. This observation strongly suggests that the tea waste has effectively absorbed MB, as nitrogen is a constituent element found in the molecular structure of MB.
Synthesis and Electrochemical Properties of SnO2 Composited Activated Carbon from Coffee Ground Waste for Supercapacitor Applications Agung Nugroho; Muhammad Reza Wirayudha Pratama; Hans Kristianto; Haryo Satriya Oktaviano; Arenst Andreas Arie; Ratna Frida Susanti
Jurnal Kimia Sains dan Aplikasi Vol 26, No 8 (2023): Volume 26 Issue 8 Year 2023
Publisher : Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14710/jksa.26.8.293-299

Abstract

Biomass has been considered an alternative source of electrode materials. Converting biomass into activated carbon is one of the possible approaches. Coffee ground waste is abundant as the world’s coffee-drinking culture grows. This paper describes a study that converted coffee grounds into activated carbon and tested its feasibility for electrode materials. We use a simple pyrolysis technique (800°C) to synthesize activated carbon from waste coffee grounds, with potassium hydroxide (KOH) as an activator. Tin oxide (SnO2), which has a high theoretical capacity, was impregnated into the carbon framework using a hydrothermal method operating at 180°C for 2 hours. The X-ray diffraction (XRD) pattern and Fourier transform infrared spectroscopy (FTIR) results show that SnO2 was successfully impregnated into the carbon structure. Raman analysis also shows that the carbon structure of the activated carbon still retains despite the presence of the metal oxide during the hydrothermal synthesis. Furthermore, electrochemical measurements utilizing the galvanostatic method using a three-electrode system demonstrated that the specific capacitance of the material increased by approximately 106% at 5 A/g following SnO2 impregnation. Long cycle testing further demonstrates that including SnO2 in the carbon, structure may sustain outstanding performance even at high current densities of 5 A/g for 100 cycles with 99% capacity retention. The results demonstrate the possibility of activated carbon from coffee ground waste composited with tin oxide as supercapacitor electrodes.
Combined Classical and Flooding Molecular Dynamics Simulations of The Mip-Rapamycin and FKBP12-Rapamycin Complexes Elisabeth Catherina Widjajakusuma; Monica Frederica; Kornelius Kaweono
Jurnal Kimia Sains dan Aplikasi Vol 26, No 8 (2023): Volume 26 Issue 8 Year 2023
Publisher : Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14710/jksa.26.8.300-309

Abstract

Macrophage infectivity potentiator (Mip) protein, an essential virulence factor encoded by pathogenic bacteria such as Legionella pneumophila, arises as an interesting new therapeutic target for novel antimicrobials. However, Mip- ligands also interact with FKBP12 protein, a human FKBP exhibiting immunosuppressive effects. Therefore, these ligands are unsuitable antibiotics. Understanding the dynamics and conformations of proteins in the binding pocket is important to predict binding properties and to design new binders for different FKBPs. We performed the 40 ns combined classical and flooding molecular dynamics simulations using additional flooding potential for Mip-rapamycin and FKBP12-rapamycin complexes. Both complexes have different flexibilities and dihedral angle principal component analysis calculated from MD trajectories. As a result, the Mip-rapamycin complex had more conformations than the FKBP12-rapamycin complex. These different features of both complexes at the binding pocket will provide new dues for the design of selective inhibitors of Mip proteins
In Silico DFT (Density Functional Theory) Study of Chemosensor Selectivity of 3-Oxo-3H-Benzo[f]chromen-2-Carboxylic Acid (ABKK) on Sodium Metal Ion Using FMO (Frontier Molecular Orbital) Analysis Jamaludin Al-Anshori; Ajar Faflul Abror; Juliandri Juliandri; Agus Safari; Ace T. Hidayat
Jurnal Kimia Sains dan Aplikasi Vol 26, No 8 (2023): Volume 26 Issue 8 Year 2023
Publisher : Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14710/jksa.26.8.318-323

Abstract

The chemosensor selectivity of 3-oxo-3H-benzo[f]chromen-2-carboxylic acid (ABKK) toward Na+ metal ionhas been successfully studied in silico using FMO (Frontier Molecular Orbital) analysis method. The geometry of the ABKK structure was optimized by the DFT (Density Functional Theory) method with a function/basis set: M06/6-31G (d, p). Afterward, the electronic properties of the ABKK structure before and after binding to sodium ion were analyzed and compared with the ABKK+other metal ion structures representing valence charges 1-3 and within the constraints of the basis set used. The results of geometry optimization showed that 1ABKK+Na+ has a more positive frequency/minima than 2ABKK+Na+ with interaction energies of 145 and 200.5 kcal/mol, respectively. Ignoring the role of solvents, FMO analysis revealed that the bandgap energy of fluorophore and receptor interactions (∆E LUMO Fl-Rs 1ABKK+Na+) and (∆E HOMO Fl-Rs 2ABKK+Na+) were 0.631 and 0.336 eV, correspondingly. In addition, the bandgap energy of fluorophore/∆E Fl 1ABKK+Na+ and 2ABKK+Na+ were calculated at 4.347 and 4.362 eV. Comparing those two types of bandgap energies with the bandgap belonging to ABKK+other metal ions, the excitation, and PET (Photoinduced Electron Transfer) processes were estimated to be relatively favorable experienced by 2ABKK+Na+. Finally, the selectivity of ABKK toward sodium metal ions from the computational calculations was relatively in agreement with the laboratory experimental results.
Molecular Docking Approach and Enantioseparation of Hydroxychloroquine by High-Performance Liquid Chromatography using Amylose Tris (3,5-dimethyl phenyl carbamate) as the Chiral Selector Dadan Hermawan; Salsabil Rahmadina; Irmanto Irmanto; Amin Fatoni; Suwandri Suwandri; Mudasir Mudasir; Hassan Y Aboul-Enein
Jurnal Kimia Sains dan Aplikasi Vol 26, No 8 (2023): Volume 26 Issue 8 Year 2023
Publisher : Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14710/jksa.26.8.285-292

Abstract

The chiral separation of hydroxychloroquine, an antimalarial drug with one chiral center, has been predicted using molecular docking and was proven using the HPLC method. Docking utilized the PM3 semi-empirical method with specific grid coordinates (X = 19.977, Y = 20.069, and Z = 25.901) and a grid size of (X = 20, Y = 20, and Z = 60), employing a grid spacing of 1,000 Å, an exhaustiveness value of 8, and num_modes of 10. The analysis revealed the enhanced stability of R-hydroxychloroquine within the tris amylose complex, resulting in slower retention and elution rates compared to S-hydroxychloroquine. The HPLC experimental validation demonstrates resolution (Rs = 2.23), successfully achieved by employing amylose tris-based chiral columns. The mobile phase composition employed in this study consisted of acetonitrile:aquabidest: dimethylamine (47:52:1, v/v). Detection was performed at 343 nm, and the optimized HPLC method successfully quantitatively determined hydroxychloroquine in a liquid pharmaceutical sample with a percentage recovery of 98.47%.

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