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All Journal Chimica et Natura Acta Helium: Journal of Science and Applied Chemistry
Mariska, Soraya
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Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Energy Environmental Science Materials Science & Nanotechnology

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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.
Bioactive Compounds of Insulin Leaves (Smallanthus sonchifolius) as DPP4 Enzyme Inhibitors in Insulin Signaling Mechanism for the Treatment of Type 2 Diabetes Mellitus: In Silico Study Wardani, Intan Kusuma; Aulia, Winni Nur; Saputro, Anjar Hermadi; Ainiya, Aliva; Mariska, Soraya; Kamilaini, Diva Arisanti; Vega, Amelia; Maharani, Ayu Puspita; Fransisca, Ni Putu Vina
Chimica et Natura Acta Vol 13, No 1 (2025)
Publisher : Departemen Kimia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24198/cna.v13.n1.55137

Abstract

Type 2 Diabetes Mellitus (DM) is characterized by a relative insulin deficiency caused by pancreatic cell dysfunction and insulin resistance. Herbal-based traditional medicine can be an alternative, one of which is insulin leaf (Smallanthus sonchifolius), which has antidiabetic effects and can lower blood sugar levels by inhibiting glycogenolysis and gluconeogenesis. DPP4 inhibitors are a class of antidiabetic drugs used in the treatment of type 2 DM. This study aims to analyze and predict the binding patterns of flavonoid derivatives from insulin leaf (Smallanthus sonchifolius) compounds to the DPP4 enzyme inhibitor, to determine the binding affinity of these compounds to the target protein as an antidiabetic agent. The study was conducted using an in silico method, utilizing the Research Collaboratory for Structural Bioinformatics (RCSB), Avogadro Software, AutoDockTools (version 1.5.6), and Biovia Discovery Studio 2021 for molecular docking and prediction of binding patterns and affinity for the DPP4 N7F protein. The results of this study showed that the binding energy value obtained from the natural ligand N7F was -11.0 kcal/mol. The binding energy value for 1,19-dihydroxy-2,6,10,14-phytateraen-18-oic-acid with the N7F protein was -9.8 kcal/mol. Therefore, 1,19-dihydroxy-2,6,10,14-phytateraen-18-oic-acid has a more stable binding with the DPP4 enzyme N7F target protein. Based on the results obtained from molecular docking of the flavonoid derivative compounds from insulin leaf (S. sonchifolius), the compound 1,19-dihydroxy-2,6,10,14-phytateraen-18-oic-acid  showed the most potential as a DPP4 enzyme inhibitor among the other compounds.
Co-Authors Ainiya, Aliva Anjar Hermadi Saputro Aulia, Winni Nur Fransisca, Ni Putu Vina Hanifa, Milla Hasna, Naurah Rosyidah intan kusuma wardani Irawan, Siti Azara Nayla Kamilaini, Diva Arisanti Maharani, Ayu Puspita Muhammad Yogi Saputra Rahmadi, Muhammad Zaki Ammar Refsya Azanti Putri Vega, Amelia