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Journal : Makara Journal of Science

Identification of Xanthine Oxidase Inhibitors in Single-Clove Black Garlic using Metabolomics and Molecular Docking Approaches Setiawan, Abdul Aziz; Kumala, Shirly; Laksmitawati, Dian Ratih; Yuniarto, Ari; Yuliana, Nancy Dewi
Makara Journal of Science Vol. 30, No. 1
Publisher : UI Scholars Hub

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Abstract

Black garlic is produced through controlled fermentation under specific temperature and humidity conditions, during which the Maillard reaction enhances its sensory properties and bioactivity. The anti-hyperuricemic potential of single-clove black garlic (SBG) remains unexplored. This study combined Ultra High-Performance Liquid Chromatography–High Resolution Mass Spectrometry-based metabolomics and an in-silico approach to identify the potential xanthine oxidase inhibitors (XOI) in SBG. Methanolic extracts (10 ppm) exhibited xanthine oxidase inhibition ranging from 50.09% to 68.01%, which is comparable to allopurinol (78.74%) at the same concentration. Metabolomic profiling tentatively identified 45 compounds, and orthogonal partial least squares analysis revealed seven metabolites as strongly correlated with XOI activity, namely α-(1-deoxy-D-fructose-1-yl)-L-arginine, alliin, 2-amino-2-deoxy-D-glucose, S-allyl-L-cysteine, quercetin, and m-coumaric acid. Molecular docking showed that these compounds exhibited binding energies comparable to allopurinol, thus indicating favorable interactions within the xanthine oxidase active site. Molecular dynamics simulations confirmed the stability of ligand–enzyme complexes, with consistent hydrogen bond interactions, which support their stable binding conformations. ADMET analysis revealed that most compounds demonstrated acceptable pharmacokinetic profiles, high intestinal absorption, low blood–brain barrier permeability, and non-hepatotoxic and non-mutagenic properties. The integration of metabolomics, molecular docking, molecular dynamics, and ADMET prediction supports the potential of SBG-derived compounds as safe and effective XOIs, thereby highlighting SBG as a promising functional food candidate for the management of hyperuricemia
Co-Authors Abdul Aziz Setiawan Abdul Rohman Abiyyuddin, M. Farras Abu Bakar, Nor Kartini Afriyanti , Ani Agus Setiyono Ahmad Marasabessy, Ahmad Amalina Qurratu Ayun Andi Early Febrinda Andriyanto Andriyanto Andryani, Putu Cisya Arya Suryadilaga Bambang Pontjo Priosoeryanto Budi Nurtama Cahyo Budiman Cony Arisya Putri Dachriyanus Dachriyanus Dase Hunaefi Dase Hunaefi Dedi Fardiaz Delina Puspa Rosana Firdaus Dewi, Fitriya Nur Annisa Dewi, Kifayati Rosiyanti Dian Herawati Dian Ratih L. Dian Ratih Laksmitawati Dias Indrasti Dwijatmoko, Muhammad Isa Edy Marwanta, Edy Endang Prangdimurt Endang Prangdimurti Errol Rakhmad Noordam Faisal Anwar Faleh Setia Budi Farhana Hanida Al Qisthi Farida Laila Fayca Rudhatin Swartidyana Feri Kusnandar Firdaus, Delina Puspa Rosana Firman Hadiansyah First Leisa Kurnia FRANSISKA RUNGKAT ZAKARIA FRANSISKA RUNGKAT ZAKARIA Hanifah Nuryani Lioe Heryani Heryani Heryani, Heryani Hilda Utami Anwar Hunaefi, Dase Ifwarisan Defri Ika Amalia Kartika Ikbal Fataya Imas Solihat Imas Solihat Ira Dwi Rachmani Irmanida Batubara Irwandi Jaswir Iryna Smetanska Iryna Smetanska Ismayati, Maya Joko Hermanianto Ketut Adnyane Mudite Lalu Danu Prima Arzani Liliek Nurhidayati MADE ASTAWAN Maggy Thenawijaya Masao Goto Masjuwina Simatupang Maya Indra Rasyid Maya Kurniawati, Maya Meilla Dwi Andrestian, Meilla Dwi Misnawi Misnawi Misnawi Misnawi, Misnawi Mohamad Rafi Muh. Yusram Massijaya Muhamad Rizal Martua Damanik Muhamad Yunus Muhammad Ana Syabana Muhammad Anwari Sugiharto Muhammad Faqih Mukhlisin Muhammad Isa Dwijatmoko Mukhlisin, Muhammad Faqih Ni Made Dwi Sandhiutami nina Jusnita, nina Ning Ima Arie Wardayanie, Ning Ima Arie Nissa Nurfajrin Solihat Noviyan Darmawan Nugraha Edhi Suyatma Nur Fathonah Sadek Nuri Andarwulan Oke Anandika Lestari Palupi, Nurheni Sri Partomuan Simanjuntak Partomuan Simanjuntak Partomuan Simanjuntak Pertiwi, Chafiyani Wulan Philipp Fuhrmann Philipp Fuhrmann Pranata, Agy Wirabudi Prangdimurt, Endang Putri, Silmiyah Rafiq Izzudin Rabbani RAHMAT, DENI Ramadhan, Muhamad Fauzi Ratna Djamil Riantana, Handy Ririn Anggraeni Rochimah Rosalina, Dian Rudhatin, Fayca Rusydah, Muthia Kautsar Sadek, Nur Fathonah Said Naufal Hibaturrahman Sari , Intan Dias Saru Noliqo Rangkuti Setiawan, Abdul Aziz Setyanto Tri Wahyudi Shin Yasuda Shirly Kumala Slamet Budijanto Sugeng Heri Suseno Sugiyono Sugiyono Sukarno Sukarno Supratikno Syamsudin Abdillah Syamsudin Abdillah Syamsudin Abdillah Tatty Yuniati Taufik, Moh Tjahja Muhandri Tunnisa , Fitra Tutik Wresdiyati Wahyu Haryati Maser Winiati P Rahayu Yane Regina Yane Regiyana Yane Regiyana, Yane Yuko Takano Ishikawa Yuniarto, Ari Yusuf, Muhammad Shalahuddin Zakiah Wulandari Zuhelmi Aziz Zuhelmi Aziz Zulhelmi Aziz