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All Journal Journal of Food and Pharmaceutical Science Journal of Food and Pharmaceutical Sciences
Dadan Suryasaputra
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Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Immunology & microbiology Materials Science & Nanotechnology Medicine & Pharmacology Neuroscience

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In-Silico Investigation of Compounds from Black Mangrove (Rhizophora mucronata L.) as Inhibitors of Exo-1,3-β-Glucanase in Candida albicans Ririn Puspadewi; Dadan Suryasaputra; Nurrohmana, Rizki
Journal of Food and Pharmaceutical Sciences Vol 14, No 1 (2026): J.Food.Pharm.Sci
Publisher : Integrated Research and Testing Laboratory (LPPT) Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.22146/jfps.26579

Abstract

Candida albicans is an opportunistic fungal pathogen responsible for systemic infections that result in considerable morbidity and mortality. The enzyme Exo-1,3 β-glucanase is essential for cell wall metabolism and pathogenicity in C. albicans, rendering it a potential therapeutic target. The study aims to evaluate the effectiveness of bioactive compounds from black mangroves (Rhizophora mucronata L.) as inhibitors of Exo-1,3 β-glucanase using an in silico approach. The test results from 28 black mangrove plant compounds yielded a the free energy value (ΔG) with a the inhibition constant (KI) comparable to that of ibrexafungerp. The four compounds exhibited the following properties: β-amyrin (ΔG) = -8.24 kcal/mol with KI = 908.46 nM, lupeol = -8.19 kcal/mol with KI = 994.44 nM, ethyl-iso allocholate = -7.66 kcal/mol with KI = 2.44 μM, and magnolol = -7.2 kcal/mol with KI = 5.25 μM. The molecular docking test results were evaluated from multiple perspectives, specifically the ΔG value generated post-docking, the KI, and the interactions of amino acid bonds and residues with the receptor. The ADMET prediction test results indicate that the four molecular docking test chemicals exhibit commendable skin penetrating capabilities. Based on the results of the tests, the four compounds, namely Ethyl-isoallocholate, β-amyrin, Magnolol, and Lupeol with β-amyrin, have the potential to become new drug candidates as Exo 1-3-(-glucanase inhibitors) in Candida albicans
In-Silico Investigation of Compounds from Black Mangrove (Rhizophora mucronata L.) as Inhibitors of Exo-1,3-β-Glucanase in Candida albicans Ririn Puspadewi; Dadan Suryasaputra; Nurrohmana, Rizki
Journal of Food and Pharmaceutical Sciences Vol 14, No 1 (2026): J.Food.Pharm.Sci
Publisher : Integrated Research and Testing Laboratory (LPPT) Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.22146/jfps.26579

Abstract

Candida albicans is an opportunistic fungal pathogen responsible for systemic infections that result in considerable morbidity and mortality. The enzyme Exo-1,3 β-glucanase is essential for cell wall metabolism and pathogenicity in C. albicans, rendering it a potential therapeutic target. The study aims to evaluate the effectiveness of bioactive compounds from black mangroves (Rhizophora mucronata L.) as inhibitors of Exo-1,3 β-glucanase using an in silico approach. The test results from 28 black mangrove plant compounds yielded a the free energy value (ΔG) with a the inhibition constant (KI) comparable to that of ibrexafungerp. The four compounds exhibited the following properties: β-amyrin (ΔG) = -8.24 kcal/mol with KI = 908.46 nM, lupeol = -8.19 kcal/mol with KI = 994.44 nM, ethyl-iso allocholate = -7.66 kcal/mol with KI = 2.44 μM, and magnolol = -7.2 kcal/mol with KI = 5.25 μM. The molecular docking test results were evaluated from multiple perspectives, specifically the ΔG value generated post-docking, the KI, and the interactions of amino acid bonds and residues with the receptor. The ADMET prediction test results indicate that the four molecular docking test chemicals exhibit commendable skin penetrating capabilities. Based on the results of the tests, the four compounds, namely Ethyl-isoallocholate, β-amyrin, Magnolol, and Lupeol with β-amyrin, have the potential to become new drug candidates as Exo 1-3-(-glucanase inhibitors) in Candida albicans
Co-Authors Nurrohmana, Rizki Ririn Puspadewi