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All Journal Alchemy : Journal of Chemistry Molekul: Jurnal Ilmiah Kimia
Sutrisno, Sustrisno
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Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Energy Materials Science & Nanotechnology

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Metabolomic Profiling LC-MS Based Bioactive Compound of Sonneratia alba, Antioxidant Activities and Its In-silico molecular docking Studies Tarigan, Indra Lasmana; Latief, Madyawati; Anshori, Jamaludin Al; Melani, Fitria; Putri, Silvi Ayudiah; Husna, Naimul; Warni, Tri; Ramadhan, Ilham Ifandi; Yusnaidar, Yusnaidar; Sutrisno, Sustrisno
Molekul Vol 20 No 2 (2025)
Publisher : Universitas Jenderal Soedirman

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20884/1.jm.2025.20.2.13578

Abstract

ABSTRACT. Mangrove Perepat (Sonneratia alba) plants have various potentials that need to be utilized optimally because they have varying bioactive compound content. A comprehensive exploration of secondary metabolite compound content and plant bioactivity based on metabolomics and in-silico molecular docking is needed to see the effects of single or multiple compounds. This study aimed to obtain a profile of medicinal compounds from Perepat leaves as antioxidants. Extraction was carried out using five gradients of Ethanol: Water concentration. EP1 (water), EP2 (25% Ethanol), EP3 (50% Ethanol), EP4 (75% Ethanol), EP5 (100% Ethanol). The research was carried out through extraction, antioxidant determination, metabolomics, and molecular docking. Exploration data showed that increasing ethanol concentration increased phenolics, flavonoids, and antioxidant activity. EP5 has the highest total phenolics and flavonoids of 24.978 mgGAE/g and 42.97 mgQE/g, respectively, with an IC50 value of 8.263 ppm. Docking analysis of 37 test compounds identified 12 compounds with low binding energy, ranging from -7 to -9 kcal/mol, with the NADPH oxidase protein receptor (PDB ID: 2CDU). These compounds include kaempferol-3-rhamnoside, meperidine, apigenin-7-O-glucoside, 2-keto benzothiazole 54, methyl propanoic acid, salicyloylaminotriazole, salicylihalamide A, and gibberellin A7. Our findings suggest that S. alba extract holds potential for further exploration as a natural antioxidant source. Keywords: Antioxidant; In-silico; Metabolomics; S. alba
Studi In Silico Senyawa Bioaktif Kopi Arabika (Coffea Arabica) Sebagai Kandidat Antikanker terhadap Reseptor PI3K p110-delta subunit Melani, Fitria; Putri, Silvi Ayudiah; Zulnita, Anis; Latief, Madyawati; Sutrisno, Sustrisno; Tarigan, Indra Lasmana
ALCHEMY:Journal of Chemistry Vol 13, No 1 (2025): ALCHEMY: JOURNAL OF CHEMISTRY
Publisher : Department of Chemistry, Faculty of Science and Technology UIN Maulana Malik Ibrahim Malan

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.18860/al.v13i1.28636

Abstract

Each year, 9.6 million people lose their lives to cancer, making it the world's second worst killer. Cancer is a disorder that results from genetic changes and has abnormal growth and spreads to other parts of the body. Cancer treatment is currently done with chemotherapy which has unfavorable side effects, so research needs to be done to determine safer alternatives to cancer treatment. This study aims to determine the activity of bioactive compounds in Arabica coffee beans that have potential as anticancer through identification of target receptors and interaction studies using molecular docking methods against PI3K p110-delta subunit receptors. The results showed that of the 21 compounds, five compounds gave good results, namely compounds 4-O-feruloylqunic acid, 4-O-caffeoylqunic acid, gluconic acid, 3-O-feruloylqunic acid and 3-O-caffeoylqunic acid with bond energy (ΔG) and inhibition constant values of -5.47; -5.33; -4.73; -4.69; -4.40 kcal/mol and 98.02; 123.62; 340.97; 363.82; 591.97 μM, respectively. So that these test ligands/compounds can have potential as PI3K receptor inhibitors in cancer treatment
Co-Authors Husna, Naimul Indra Lasmana Tarigan Jamaludin Al-Anshori Madyawati Latief Melani, Fitria Putri, Silvi Ayudiah Ramadhan, Ilham Ifandi Warni, Tri Yusnaidar, Yusnaidar Zulnita, Anis