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All Journal JURNAL KIMIA SAINS DAN APLIKASI JURNAL ISTEK Akta Kimia Indonesia Jurnal Kartika Kimia Science Midwifery Jurnal Buana Farma Coreid Journal Bulletin of Chemical Reaction Engineering & Catalysis The Indonesian Journal of Computer Science al Kimiya : Jurnal Ilmu Kimia dan Terapan Helium: Journal of Science and Applied Chemistry
Atthar Luqman Ivansyah
Jurusan Kimia, FMIPA Institut Teknologi Bandung
Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Computer Science & IT Dentistry Education Electrical & Electronics Engineering Engineering Environmental Science Health Professions Immunology & microbiology Materials Science & Nanotechnology Medicine & Pharmacology Nursing Public Health Veterinary

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POTENSI ANTIINFLAMASI SENYAWA BIOAKTIF DARI SYZYGIUM MYRTIFOLIUM: STUDI MOLECULAR DOCKING BERTARGET COX-2 Putri, Refsya Azanti; Saputra, Muhammad Yogi; Enggelina, Nia Natalia; Windasari, Liska; Ivansyah, Atthar Luqman
Jurnal Buana Farma Vol. 5 No. 2 (2025): Jurnal Buana Farma : Jurnal Ilmiah Farmasi
Publisher : Fakultas Farmasi Universitas Buana Perjuangan Karawang

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.36805/jbf.v5i2.1404

Abstract

Chronic inflammation contributes significantly to various degenerative diseases, with Cyclooxygenase-2 (COX-2) being a central target for anti-inflammatory drug development. Syzygium myrtifolium, a native Indonesian plant, is known to contain a variety of bioactive compounds with pharmacological potential. This study aims to investigate the anti-inflammatory activity of S. myrtifolium active compounds on COX-2 using a molecular docking approach. The tested compounds include avicularin, betulinic acid, ursolic acid, and two flavanones modeled and docked against the COX-2 protein (PDB ID: 5F19) using YASARA. Docking simulations were performed using YASARA software via a blind docking method and visualized through Discovery Studio. The results revealed that four compounds demonstrated stronger binding affinity than celecoxib, with (2S)-7-Hydroxy-5-methoxy-6,8-dimethylflavanone showing the most stable interaction with 9.0450 kcal/mol binding energy. Toxicity prediction suggests these compounds are generally safe based on LD50 values and toxicity class. These findings support the potential of S. myrtifolium as a natural source of COX-2 inhibitors.
The Potential of Isoniazid Derivatives as Anti-Tuberculosis Drugs targeting 6MA8: In Silico Study Saputra, Muhammad Yogi; Ivansyah, Atthar Luqman; Maharani, Nabila Aprilia; Kurniawan, Rahmat; Putri, Refsya Azanti; Abshar, Irham Fauzi
Helium: Journal of Science and Applied Chemistry Vol. 5 No. 1 (2025): Helium: Journal of Science and Applied Chemistry
Publisher : Study Program of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Pakuan

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.33751/helium.v5i1.13

Abstract

Tuberculosis (TB) is a contagious disease caused by Mycobacterium tuberculosis. Isoniazid, a synthetic antimicrobial agent, remains one of the most crucial first-line medications in TB therapy. Enhancing TB treatment strategies can be achieved through structural modifications of existing drugs. This study investigates the potential of isoniazid derivatives as anti-tuberculosis agents targeting the CYP3A4 protein complexed with a small-molecule inhibitor (PDB ID: 6MA8) and evaluates their toxicity profiles using in silico methods. The ligands analyzed include isoniazid derivatives 1–5, with isoniazid as a reference compound and protoporphyrin as the native ligand. The structure of ligands was prepared using Avogadro software and optimized with ORCA software. The crystal structures of 6MA8 were retrieved from the PDB database and further validated using YASARA. In silico methods such as molecular docking and ProTox prediction were employed to evaluate the potential of these isoniazid derivatives as anti-TB drugs. The interactions were visualized using Biovia Discovery to assess the interaction between the isoniazid derivatives and the receptor. The results showed derivative 4 exhibited the lowest binding affinity (-71.56 kcal/mol) compared to isoniazid (-65.90 kcal/mol), derivative 1 (-63.65 kcal/mol), derivative 2 (-67.01 kcal/mol), derivative 3 (-67.37 kcal/mol), derivative 5 (-69.02 kcal/mol), and native ligand (-182.68 kcal/mol). Biovia Discovery Studio simulations indicated that the isoniazid derivatives interacted with 6MA8 via conventional hydrogen bonds, carbon-hydrogen bonds, and other interactions. The toxicity analysis showed that the derivatives had safe LD50 values, supporting their safety profiles. These results suggest that isoniazid derivatives have promising potential as anti-tuberculosis agents targeting 6MA8.
Structure-Dependent Performance of N-Doped TiO2 Nanowires toward Efficient Solar-Driven Hydrogen Production Attalario, Evan; Rahma, Resha Mutia; Kusumawati, Yuly; Ivansyah, Atthar Luqman; Putri, Yulia Eka; Wellia, Diana Vanda
Bulletin of Chemical Reaction Engineering & Catalysis 2026: BCREC Volume 21 Issue 2 Year 2026 (August 2026)
Publisher : Masyarakat Katalis Indonesia - Indonesian Catalyst Society (MKICS)

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.9767/bcrec.20606

Abstract

This research focuses on enhancing hydrogen production via the photocatalytic method using a TiO2 catalyst with nitrogen doping and morphology modification to improve efficiency. Nitrogen-doped TiO2 nanowires (NTN) were successfully hydrothermally grown on titanium foil to produce thin-film photocatalysts for the visible-light-driven production of hydrogen. Nitrogen incorporation induced bandgap narrowing, from 3.18 eV to 2.85 eV, by introducing N 2p states close to the valence band, thereby increasing visible-light absorption. Structural analyses confirmed the formation of lattice strain and oxygen vacancies associated with substitutional doping, while the one-dimensional nanowire architecture enhanced charge transport and reduced carrier recombination pathways. The optimized N–TiO2 NWs demonstrated the highest hydrogen evolution rate of 2.385 µmol/cm2 under 180 minutes of visible-light irradiation, corresponding to a hydrogen evolution rate of 0.795 µmol/cm²/h, without a noble-metal co-catalyst. A strong correlation is established between nitrogen-induced surface electronic modification and the enhancement of nanowire-driven charge separation. This study presents a recyclable and scalable thin-film photocatalyst design suitable for future solar hydrogen production systems. Copyright © 2026 by Authors, Published by BCREC Publishing Group. This is an open access article under the CC BY-SA License (https://creativecommons.org/licenses/by-sa/4.0).
Co-Authors Abshar, Irham Fauzi Amelia, Silmi Rahma Ani Sri Wahyuni Arifyanto, Mochamad Ikbal Attalario, Evan Bio Insan Akbar Dede Suhendar Dhenanta, Rafi Prayoga Enggelina, Nia Natalia Falena, Pretty Fitriani, Nita Dwi Ginawanti Maulida Gunawan Gunawan, Untung Irlianto, Kellie Kusumawati, Yuly M. Jamal Abdul Nasir Maharani, Nabila Aprilia Muhammad Yogi Saputra Muttaqien, Fahdzi Neng Hani Handayani Palit, Oscar Oleta Prasetyanto, Eko Adi Rahma, Resha Mutia Rahmat Kurniawan Ravli Maulana Yusuf Refsya Azanti Putri Santika, Aditya Purwa Silmi Rahma Amelia Soni Setiadji Sundari, Citra Deliana Dewi Susanto, Agnes Indarwati Syawly, Adzky Matla Tety Sudiarti Tety Sudiarti Wellia, Diana Vanda Windasari, Liska Yulia Eka Putri, Yulia Eka Yustiarini, Riska Cindi Yusuf Rohmatulloh