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All Journal Jurnal Penelitian Sains Helium: Journal of Science and Applied Chemistry
Hanifa, Milla
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Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Energy Materials Science & Nanotechnology Mathematics Physics

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Antibacterial Potency of Bioactive Compounds from Areca catechu Nuts: A Molecular Docking Study Targeting 8H1B Mariska, Soraya; Rahmadi, Muhammad Zaki Ammar; Hanifa, Milla; Hasna, Naurah Rosyidah; Irawan, Siti Azara Nayla; Putri, Refsya Azanti; Saputra, Muhammad Yogi
Helium: Journal of Science and Applied Chemistry Vol 4, No 1 (2024): Helium: Journal of Science and Applied Chemistry
Publisher : Universitas Pakuan

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.33751/helium.v4i1.10284

Abstract

Areca catechu, a plant in the Arecaceae family, is rich in bioactive secondary metabolite compounds. Areca catechu has many benefits and potentials, including its antibacterial properties. This study aims to describe the potential of secondary metabolite compounds as antibacterials targeted at 8H1B and their toxicity profile through in silico analysis. The ligands used in this study were catechin, acatechu B, jacareubin, clindamycin as a comparison compound, and S-adenosylmethionine as a native ligand. The results showed that acatechu B had the lowest binding energy (-12.66 kcal/mol) compared to catechin (-9.44 kcal/mol), jacareubin (-8.99 kcal/mol), clindamycin (-10.93 kcal/mol), and S-adenosylmethionine (-11.76 kcal/mol). According to Biovia Discovery simulations, the Areca catechu bioactive compound interacts with 8H1B through van der Waals, conventional hydrogen bonds, and different variants of pi interaction. The toxicity profiles of the Areca catechu bioactive compound showed that they were not hepatotoxic, not mutagenic, not carcinogenic, and had safe LD50 values. These results suggest that the Areca catechu bioactive compound possesses antibacterial potential by targeting 8H1B.
Studi In Silico Molecular Docking Senyawa Turunan Fenolik dan Terpenoid Kunyit Putih (Curcuma zedoaria) terhadap Protein 5MMN (pdb_00005mmn) sebagai Inhibitor DNA Gyrase Subunit B Escherichia coli Penyebab Diare Prasetyoningrum, Pinasti; Nainggolan, Yolanda Petra; Dewi, Intan Azkya; Hanifa, Milla; Pramudya, Siti Alifia; Nurnahari, Naura; Auli, Winni Nur
Jurnal Penelitian Sains Vol 27, No 2 (2025)
Publisher : Faculty of Mathtmatics and Natural Sciences

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.56064/jps.v27i2.1217

Abstract

Penelitian ini bertujuan mengevaluasi potensi senyawa turunan fenolik dan terpenoid dari kunyit putih (Curcuma zedoaria) sebagai inhibitor protein DNA gyrase subunit B (5MMN) dari bakteri Escherichia coli penyebab diare dengan metode in silico molecular docking. Tujuh senyawa bioaktif, yaitu bisdesmethoxycurcumin, curcumadiol, curcumin, curdione, curzerenone, demethoxycurcumin, dan epicurzerenone, dipilih berdasarkan pemenuhan kriteria Lipinski’s Rule of Five yang menunjukkan potensi sebagai calon obat oral. Preparasi target protein dan ligan dilakukan dengan perangkat lunak AutoDockTools, Avogadro, dan BIOVIA Discovery Studio Visualizer, dan validasi metode docking diperoleh nilai RMSD 1,98 Å menunjukkan validitas metode yang digunakan. Akan tetapi, hasil docking menunjukkan bahwa bisdesmethoxycurcumin memiliki afinitas pengikatan terendah terhadap target protein (-6,80 kkal/mol), diikuti curcumadiol, demethoxycurcumin, dan curcumin. Dominan interaksi antara ligan dan protein melibatkan residu asam amino Asn46, Asp73, Glu50, dan Thr165 melalui ikatan hidrogen dan van der Waals, yang berperan utama dalam menstabilkan kompleks ligan-protein. Penelitian ini menunjukkan bahwa senyawa fenolik dan terpenoid dari Curcuma zedoaria berpotensi sebagai inhibitor DNA gyrase subunit B E. coli dan bisa dikembangkan kedepannya menjadi kandidat obat antidiare berbasis bahan alam.
Co-Authors Dewi, Intan Azkya Hasna, Naurah Rosyidah Irawan, Siti Azara Nayla Mariska, Soraya Muhammad Yogi Saputra Nainggolan, Yolanda Petra Nurnahari, Naura Pramudya, Siti Alifia Prasetyoningrum, Pinasti Rahmadi, Muhammad Zaki Ammar Refsya Azanti Putri Winni Nur Auli