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All Journal Jurnal Ilmu Farmasi dan Farmasi Klinik (Journal of Pharmaceutical Science and Clinical Pharmacy) Helium: Journal of Science and Applied Chemistry
Rahmadi, Muhammad Zaki Ammar
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Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Energy Materials Science & Nanotechnology Medicine & Pharmacology

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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.
In Silico Molecular Docking Study of Tulsi (Ocimum sanctum L.) Compounds to VEGFR2 (2XIR) as Potential Liver Cancer Angiogenesis Inhibitors Rahmadi, Muhammad Zaki Ammar; Kaerani Tri Lestari; Mutia Adfi Pratiwi; Nadya Miranda Atiek; Fadhilla Asara; Naura Nurnahari; Winni Nur Auli
Jurnal Ilmu Farmasi dan Farmasi Klinik Vol. 22 No. 2 (2025): Jurnal Ilmu Farmasi dan Farmasi Klinis
Publisher : Universitas Wahid Hasyim Semarang

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.31942/jiffk.v22i2.12990

Abstract

Liver cancer development is highly dependent on angiogenesis, the formation of new blood vessels that supply nutrients and oxygen to cancer cells, facilitating tumor growth and metastasis. Vascular Endothelial Growth Factor Receptor 2 (VEGFR2), a receptor tyrosine kinase, represents a promising anti-angiogenesis therapeutic target. Bioactive compounds from tulsi (Ocimum sanctum L.) possess potential anticancer properties, but their specific mechanisms against VEGFR2 in liver cancer require investigation. This study evaluated the interaction potential of tulsi bioactive compounds against VEGFR2 protein structure (PDB ID: 2XIR) through in silico molecular docking analysis. Drug-likeness evaluation was conducted based on Lipinski's rule of five and ADMET profiling. Molecular docking analysis revealed comparative binding performance between two tulsi compounds against VEGFR2. Cirsimaritin demonstrated significant inhibition potential with free binding energy (∆G) of -9.06 kcal/mol, inhibition constant (Ki) of 226.95 μM, and stabilizing interactions with residues PHE1047, VAL848, LEU840, and CYS1045. The native ligand exhibited superior binding affinity with ∆G of -12.68 kcal/mol and Ki of 508.94 pM, indicating greater therapeutic potential for anti-angiogenic liver cancer treatment. Overall, this study is useful for the development of the potential of tulsi bioactive compounds as angiogenesis inhibitors and alternative natural ingredient-based therapies for liver cancer. Further in vitro and in vivo studies are needed to validate the anticancer activity and mechanism of angiogenesis inhibition by these compounds.
Co-Authors Fadhilla Asara Hanifa, Milla Hasna, Naurah Rosyidah Irawan, Siti Azara Nayla Kaerani Tri Lestari Mariska, Soraya Muhammad Yogi Saputra Mutia Adfi Pratiwi Nadya Miranda Atiek Naura Nurnahari Refsya Azanti Putri Winni Nur Auli