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All Journal Jurnal Farmasi dan Sains Indonesia (JFSI) Helium: Journal of Science and Applied Chemistry
Abshar, Irham Fauzi
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Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Environmental Science Health Professions Materials Science & Nanotechnology Medicine & Pharmacology Neuroscience

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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.
PENGEMBANGAN DAN VALIDASI METODE PENENTUAN RESIDU PELARUT DALAM BAHAN FARMASI AKTIF LAMIVUDIN MENGGUNAKAN KROMATOGRAFI GAS Safitri, Ayu Nadila; Abshar, Irham Fauzi; Herlambang, Aldillah
Jurnal Farmasi & Sains Indonesia Vol 8 No 2 (2025)
Publisher : LPPM Sekolah Tinggi Ilmu Farmasi Nusaputera

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Abstract

Pelarut kimia yang digunakan dalam sintesis bahan farmasi aktif dapat tertinggal sebagai residu pelarut yang berdampak negatif bagi kesehatan. Bahan farmasi aktif lamivudin beresiko mengandung residu pelarut berupa etanol, isopropil asetat, metanol dan trietilamina. Sedangkan metode penentuan residu pelarut dalam bahan farmasi aktif lamivudin sulit untuk diimplementasikan dan membutuhkan biaya yang mahal. Penelitian ini bertujuan untuk mengembangkan dan memvalidasi metode penentuan residu pelarut dalam bahan farmasi aktif lamivudin yang sederhana, tepat, dan akurat dengan menggunakan kromatografi gas. Percobaan dilakukan dengan sistem kromatografi gas (Sistem GC Shimadzu) yang dilengkapi dengan detektor ionisasi nyala. Hasil yang diperoleh dibandingkan dengan batas yang ditentukan dari pedoman standar USP. Parameter validasi dilakukan dengan mengevaluasi spesifisitas, linearitas, presisi, akurasi, batas deteksi, batas kuantifikasi, kestabilan larutan dan ketahanan. Tidak adanya interferensi puncak menunjukkan metode tersebut spesifik. Hubungan linear dievaluasi pada rentang 1-150% dan diperoleh koefisien regresi R’ untuk residu pelarut ≥0,9974. Nilai batas deteksi dan kuantifikasi memenuhi syarat dengan penentuan signal-to-noise (S/N). Nilai presisi pada enam kali pengulangan dan akurasi pada level konsentrasi 80%, 100% dan 120% menghasilkan nilai sesuai persyaratan. Pengujian ketahanan dengan modifikasi parameter tidak menunjukkan perbedaan yang signifikan. Semua larutan standar dan sampel menunjukkan kestabilan hingga 12 jam. Metode kromatografi gas yang sederhana, spesifik, akurat, presisi dan tangguh berhasil dikembangkan dan divalidasi.
Co-Authors Aldillah Herlambang Atthar Luqman Ivansyah Maharani, Nabila Aprilia Muhammad Yogi Saputra Rahmat Kurniawan Refsya Azanti Putri Safitri, Ayu Nadila