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All Journal Jurnal Zeolit Indonesia Jurnal Pendidikan Kimia (JPKim) Indonesian Journal of Chemistry Journal of Multidisciplinary Applied Natural Science Makara Journal of Science Molekul: Jurnal Ilmiah Kimia
Harno Dwi Pranowo
Faculty of Mathematics and Natural Sciences, University Gadjah Mada, Yogyakarta
Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Education Energy Environmental Science Immunology & microbiology Materials Science & Nanotechnology Mathematics Physics

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Band Gap Energy of Some Kekuléan Polycyclic Aromatic Hydrocarbon as Finite-Size Graphene: A DFT Study Aziz, Hafiz Aji; Mulya, Fadjar; Kuamit, Thanawit; Pranowo, Harno Dwi
Molekul Vol 20 No 3 (2025)
Publisher : Universitas Jenderal Soedirman

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20884/1.jm.2025.20.3.14461

Abstract

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
Design and In Silico Modeling of Heterocyclic-based Xanthone Derivatives as Potential Anticancer Agents Through Tyrosine Kinase Inhibition Kurniawan, Yehezkiel Steven; Yudha, Ervan; Fatmasari, Nela; Yogaswara, Radite; Pranowo, Harno Dwi; Sholikhah, Eti Nurwening; Jumina, Jumina
Makara Journal of Science Vol. 30, No. 1
Publisher : UI Scholars Hub

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Cancer is one of the deadliest diseases nowadays, and tyrosine kinase receptors play crucial roles in cancer cell survival, differentiation, proliferation, and migration. This study designed and developed a new inhibitor from heterocyclic-based xanthone derivatives to target two tyrosine kinase receptors, epidermal growth factor receptor (EGFR) and platelet-derived growth factor receptor (PDGFR), through in silico screening. Eighteen heterocyclic-based xanthones were evaluated through molecular docking for both receptors. All heterocyclic-based xanthones gave the root mean square deviation (RMSD) value lower than 2.00 Å. Xanthone with isobenzothiazole substituent (iBzThio) was found as the most potent inhibitor with binding energies of -10.60 and -12.90 kcal/mol against EGFR and PDGFR, respectively. Further investigation has been performed through molecular dynamics (MD) simulation for 100 ns. From the results of MD simulations, i.e., RMSD, root mean square fluctuation, radius of gyration, solvent accessible surface area, hydrogen bonds, and binding energy parameters, as well as secondary structure fraction, dictionary of protein secondary structure, and Ramachandran plot, iBzThio demonstrated good stability to interact with the active site of both receptors. The binding energies of IBzThio against EGFR and PDGFR receptors were -12.58 and -12.61 kcal/mol after the MD simulations, indicating its potential application as an effective tyrosine kinase inhibitor.
Co-Authors Agus Dwi Ananto, Agus Anita Dwi Puspitasari Aulia, Zarah Aziz, Hafiz Aji Edy Cahyono Endang Astuti Eti Nurwening Sholikhah Faris Hermawan, Faris Fatimi, Hana Anisa Fatmasari, Nela Fitria, Anggit Harizal Harizal Jeffry Julianus Jumina Jumina Kasta Gurning Kuamit, Thanawit Kultsum, Jihan Alfiyah Kurniawan, Yehezkiel Steven Lathifah Puji Hastuti M. Muchalal Marlina, Lala Adetia Mudasir, Mulya, Fadjar Nursofia, Baiq Ike Prasetyo, Niko Priastomo, Yoga Priyangga, Krisfian Tata Aneka Pulung, Maria Ludya Putra, Nicky Rahmana Rahmawari, Frika Triono, Sugeng Triyono Triyono Wibowo, Susalit Setya Winarto Haryadi Yari Mukti Wibowo Yogaswara, Radite Yudha, Ervan