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All Journal Jurnal Penelitian Pendidikan IPA (JPPIPA) Acta Chimica Asiana
Emmy Yuanita
University of Mataram
Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Education Materials Science & Nanotechnology Physics

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In silico comparative study of substituted xanthone derivatives with hydrazone, ester, and ether groups as antituberculosis agents M. Ibnu Sabil; Anggi Wilian Namira; Naufalika Dzahabiyyaa; Diah Miftahul Aini; Emmy Yuanita
Acta Chimica Asiana Vol. 9 No. 1 (2026)
Publisher : The Indonesian Chemical Society, Chapter Nusa Tenggara and The University of Mataram

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.29303/aca.v9i1.281

Abstract

Tuberculosis (TB) remains a major global health challenge, particularly due to the increasing emergence of multidrug-resistant (MDR) and extensively drug-resistant (XDR) strains of Mycobacterium tuberculosis. The discovery of novel antituberculosis agents with new mechanisms of action is therefore urgently needed. Xanthone derivatives have attracted considerable attention due to their broad range of biological activities, including antibacterial and antituberculosis effects. This study aimed to evaluate the potential of xanthone derivatives as inhibitors of serine/threonine protein kinase (PknG) of M. tuberculosis through an in silico molecular docking approach. The crystal structure of the target protein (PDB ID: 4Y0X) was obtained from the Protein Data Bank and prepared using Chimera and Discovery Studio. Ligand structures were designed and optimized using ChemDraw, HyperChem, and GaussView, and molecular docking was performed using AutoDock Vina. The binding interactions were analyzed using LigPlot+ to identify key amino acid residues involved in ligand–protein interactions. The docking results showed that Hydrazone-Xhantone exhibited the highest binding affinity toward PknG as a value of –8.9 kcal/mol, which was slightly better than native ligand (–8.8 kcal/mol). Hydrazone-Xhantone formed stable hydrogen bonds with key active site residues, including SER106, GLY131, and ASP191, with bond lengths ranging from 2.06 to 2.16 Å. Other candidates showed lower binding affinities and fewer stabilizing interactions. The results indicate that Hydrazone-Xhantone has promising potential as a PknG inhibitor and may serve as a lead compound for further antituberculosis drug development. This study highlights the usefulness of molecular docking as a preliminary screening tool in the rational design of new antituberculosis agents.
Black Cumin Seed Extract as Copper Corrosion Inhibitor in H2SO4 1M: An Experimental and Theoretical Study Putri Elsa; Saprini Hamdiani; Emmy Yuanita; Saprizal Hadisaputra
Jurnal Penelitian Pendidikan IPA Vol 10 No 10 (2024): October
Publisher : Postgraduate, University of Mataram

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.29303/jppipa.v10i10.8739

Abstract

Experimental corrosion tests and theoretical calculation were conduct to investigate the corrosion inhibition mechanism of black cumin seed extract for copper in 1 M H2SO4 solution. Electrochemical testing using electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization (PDP) method showed that BCS adsorbed to form a protective layer on the copper surface with high inhibition efficiency at 500 ppm concentration (73,35%). Increasing the BCS concentration up to 500 ppm causes the charge transfer resistance increase in the EIS measurement, while the corrosion current density measured by PDP decreases. The values of charge transfer resistance and corrosion current density at 500 ppm BCS are respectively 3687 .cm2 and 2.86 μA.cm-2. The BCS is a mixed inhibitor (anodic and cathodic) that adsorbs physically on the copper surface and obey the Langmuir isothermal adsorption model. Quantum chemical calculation and molecular dynamic simulation show that the studied BCS molecules adsorb strongly on the copper surface with parallel orientation mode. The methyl linoleate (MLIN) molecules from BCS produce the most stable adsorption energy of the other studied compound molecules as a result of molecular dynamic simulation.
Co-Authors Anggi Wilian Namira Diah Miftahul Aini M. Ibnu Sabil Naufalika Dzahabiyyaa Putri Elsa Saprini Hamdiani Saprizal Hadisaputra