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All Journal The Journal of Pure and Applied Chemistry Research
Karimatul Himmah
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Chemical Engineering, Chemistry & Bioengineering Chemistry Materials Science & Nanotechnology Medicine & Pharmacology

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In silico Study of Bioactivity and Potential of Small Molecules from Manalagi Apple (Malus sylvestris L. Mill.) as Inhibitors of Trimethylamine-N-Oxide (TMAO) Precursors Karimatul Himmah; Putri Elok Septiana Dewi; Setiya Purbasari; Rosyidah, Mufidatur; Tiwuk Susantiningsih
The Journal of Pure and Applied Chemistry Research Vol. 15 No. 2 (2026): Edition May-August 2026
Publisher : Chemistry Department, The University of Brawijaya

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.21776/ub.jpacr.2026.015.02.7965

Abstract

Targeting the precursors of trimethylamine-N-oxide (TMAO), such as choline, betaine, and enzymes produced by the FMO3 gene, through natural compounds may reduce risk factors such as cardiovascular and metabolic diseases. Protein precursors involved in high TMAO level production include cntA, CUTC, and FMO3. Manalagi apple (Malus sylvestris) is rich in bioactive compounds, including pectin, phloretin, and chlorogenic acid, with potential health benefits, and would affect the decreasing production of TMAO by inhibiting some protein precursors. This research aims to investigate the potential of three small molecules in it as a dietary source candidate and drug candidate that could mitigate the risk of TMAO-related diseases based on their interaction and binding affinity through an in-silico study. The methods include the prediction of protein and small-molecule structures, including FTIR, molecular docking, and analysis of small-molecule bioavailability. Pectin is considered the top candidate compared to phloretin and chlorogenic acid based on its high binding affinity to interact with CUTC, cntA, and FMO3 (-10.2, -8.6, and -9.1 kcal/mol, respectively). Phloretin is a promising compound for drug development based on its binding site to interact with more residues and bonds, its bioavailability with a drug likeness score of 0.55, and high gastrointestinal absorption.
Co-Authors Mufidatur Rosyidah, Mufidatur Putri Elok Septiana Dewi Setiya Purbasari Tiwuk Susantiningsih