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All Journal Jurnal Ilmu Dasar Jurnal NERS UNEJ e-Proceeding JURNAL FARMASI DAN ILMU KEFARMASIAN INDONESIA Science and Technology Indonesia Panrita Abdi - Jurnal Pengabdian pada Masyarakat JFM (Jurnal Farmasi Malahayati) Abdimas: Jurnal Pengabdian Masyarakat Universitas Merdeka Malang Indian Journal of Forensic Medicine & Toxicology Humanism : Jurnal Pengabdian Masyarakat Berkala Penelitian Hayati Pharmaceutical Sciences and Research (PSR) Journal of Pharmaceutical and Sciences. Jurnal Riset Ilmu Kesehatan Umum dan Farmasi Inovasi Kesehatan Global Jurnal Sains dan Kesehatan Folia Medica Indonesiana
Widji Soeratri
Departemen Ilmu Kefarmasian, Fakultas Farmasi, Universitas Airlangga, Surabaya
Religion Agriculture, Biological Sciences & Forestry Humanities Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Control & Systems Engineering Education Environmental Science Health Professions Immunology & microbiology Materials Science & Nanotechnology Mathematics Medicine & Pharmacology Neuroscience Nursing Physics Public Health Other

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Molecular Docking of Flavan-3-Ol Compounds from Cocoa Beans Againts Matrix Metalloproteinases (MMPs) as Anti-Photoaging Agents Cindi Dia Annisa; Tristiana Erawati; Widji Soeratri; A'liyatur Rosyidah, M.Si., Ph.D
JURNAL FARMASI DAN ILMU KEFARMASIAN INDONESIA Vol. 12 No. 3 (2025): JURNAL FARMASI DAN ILMU KEFARMASIAN INDONESIA
Publisher : Universitas Airlangga

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20473/jfiki.v12i32025.312-320

Abstract

Background: Premature aging of the skin is an abnormal aging process that is primarily triggered by UV exposure, which leads to increased production of matrix metalloproteinases (MMPs). These enzymes degrade skin collagen. The abundant flavan-3-ol content of cocoa beans has been demonstrated to possess antioxidant properties, thereby serving as a potential agent to impede premature aging. A molecular docking approach can facilitate the prediction of cocoa bean flavan-3-ols' capacity to impede MMP enzyme activity. Objective: This study aims to predict the interaction between cocoa bean flavan-3-ol compounds and MMP enzymes as potential photoaging inhibitors. Methods: Flavan-3-ol compounds from cocoa beans, including (-)-epicatechin, (+)-catechin, procyanidin B1, B2, and C1 were obtained from PubChem and modeled in 3D using ChemDraw 3D software. These compounds were docked into the collagenase (MMP-1), stromelysin (MMP-3), and gelatinase (MMP-9). The docking results were compared to native ligands of the proteins. AutoDock was used for docking, and the results were visualized using Biovia Discovery Studio. Results: Method validation confirmed that all proteins were suitable for docking. The docking results showed negative docking scores for all compounds, with each compound binding at least one amino acid residue similar to native ligands. Procyanidin B2 exhibited the best docking score and the smallest inhibition constant for collagenase and gelatinase 9. Conclusion: Cocoa bean flavan-3-ol compounds can inhibit collagenase, stromelysin, and gelatinase activity. Procyanidin B2 is the most effective compound among those tested. Consequently, further testing may be undertaken to generate supporting evidence for potential utilization of cocoa beans as an active compound in cosmetic formulations.
Feasibility Prediction of Quercetin and Ascorbic Acid Combination for Skin Lightening through Tyrosinase Inhibition Mechanism by Molecular Docking Nugroho, Nadia Paramitha; Rosita, Noorma; Widji Soeratri
JURNAL FARMASI DAN ILMU KEFARMASIAN INDONESIA Vol. 12 No. 3 (2025): JURNAL FARMASI DAN ILMU KEFARMASIAN INDONESIA
Publisher : Universitas Airlangga

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20473/jfiki.v12i32025.364-371

Abstract

Background: Hyperpigmentation is an aesthetic problem that can affect people psychologically and emotionally. Quercetin and ascorbic acid are topical ingredients commonly used as skin lightening active ingredients by their role as tyrosinase inhibitors. Objective: This research is to determine quercetin’s feasibility to be combined with ascorbic acid or one of its more stable and commercially most used derivatives in cosmetics, 3-O-ethyl ascorbic acid in inhibiting tyrosinase. Methods: The research was conducted in an in silico manner by molecular docking, supplemented by literature research on in vitro experiments. The ligands and receptor preparation were undertaken prior to performing molecular docking with AutoDockTools 1.5.6. Molecular docking was carried out after the validation step with the RMSD value of 0.91 Å. Results: Quercetin has greater binding affinity to tyrosinase (ΔG = -5.01 kcal/mol) than ascorbic acid (ΔG = -4.20 kcal/mol), as well as owning the most similar type of interaction and comparable affinity to L-tyrosine (ΔG = -5.87 kcal/mol) as the native ligand. Quercetin shares several same amino acid residues with ascorbic acid which indicates similar mechanisms of inhibition. Meanwhile, ascorbic acid possesses virtually equal binding affinity to 3-O-ethyl ascorbic acid (ΔG = -4.63 kcal/mol), though has considerably more potent tyrosinase inhibition activity in in vitro studies. Conclusion: Ascorbic acid is postulated to be feasible to combine with quercetin for inhibiting tyrosinase activity to eventually yield more optimized depigmenting effect.
Co-Authors A'liyatur Rosyidah, M.Si., Ph.D Abdurahman Abdurrahman Abhimata Paramanandana Afra, Fairuz Yaumil Allyssia Salma Anita Natalia Suryawijaya Athiyyah, Wafa'ul Bambang Widjaja Bella Fevi Aristia Cindi Dia Annisa Cita Rosita Sigit Prakoeswa Damaranie Dipahayu Damaranie Dipahayu Damaranie Dipahayu Damaranie Dipahayu, Damaranie Dewi Febiyanti Dewi Isadiartuti Dewi Melani Hariyadi DEWI RAHMAWATI Diana Fitrianingrum Djoko Agus Purwanto Dwi Setyawan Dyah Rahmasari Eko Pujiono, Feri Elkania Putri, Safira Epipit Eryka A. Novarinandha Fairuz Yaumil Afra Fedik Abdul Rantam Fransisca Dita Mayangsari Hadi Poerwono Herra Studiawan Hidayah, Rohmawati I Gusti Ayu Adhi Aryapatni I NYOMAN WIJAYA Isnaeni Juni Ekowati Kadeq Novita Prajawanti Khoirun Nisyak Luky Hayuning Les Mangestuti Agil Marcellino Rudyanto Maria Lucia Ardhani Dwi Lestari Maulina Apriani Miatmoko, Andang Nabilla Navyani P.A Ninis Yuliati, Ninis Nisa Qurrota Ayun Noor Ifansyah Noor Ifansyah Noorma Rosita Nugroho, Nadia Paramitha Nuruddin, Mahrus Naufal Nurul Islami Ningtiyas Paramita, Diajeng Putri Pawahid Pawahid Poernomo, A.Toto Purwanto , Djoko Agus Ressa Marisa Retno Sari Ria Hanistya Rina Mutya Suzliana Rohmawati Hidayah Rufaidah Azzahrah Safiul Fitria, Nur Indah Setyo Wiyono, Anang Siswandono Siti Hartini Hamdan Soemiyati Srinalesti Mahanani, Srinalesti Suko Hardjono Suwarno Putra, Adryansyah Tri Widiandani Tristiana Erawati Tristiana Erawati Tristiana Erawati Munandar Tutiek Purwanti Virnanda Syafira Hartatiningrum Yulis Setiya Dewi Yusuf, Helmy Zahwa Natasya Novita P. Zhihrotulwida, Dzakiya