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All Journal Journal of Tropical Life Science : International Journal of Theoretical, Experimental, and Applied Life Sciences Jurnal Ilmu Kefarmasian Indonesia Lumbung Farmasi : Jurnal Ilmu Kefarmasian Jurnal Insan Farmasi Indonesia Bioscientist : Jurnal Ilmiah Biologi Jurnal Pengabdian kepada Masyarakat Jurnal Pengabdian Masyarakat Bangsa Jurnal Edukasi Pengabdian Masyarakat: EDUABDIMAS Jurnal Pengabdian Masyarakat Panacea Borneo Journal of Pharmacy E-Amal: Jurnal Pengabdian Kepada Masyarakat
Nurul Fajeriyati
Fakultas Farmasi Universitas Muhammadiyah Banjarmasin.
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Computational Study of Flavonoid Compounds from Diplazium esculentum as Potential Anti-Acne Agents through Molecular Docking and ADMET Analysis Zannah, Fathul; Fajeriyati, Nurul
Journal of Tropical Life Science Vol. 16 No. 01 (2026)
Publisher : Journal of Tropical Life Science

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.11594/jtls.16.01.15

Abstract

Acne vulgaris is a common skin disorder influenced by multiple biological factors, including hormonal regulation, microbial activity, and inflammatory processes. The overactivation of androgen-regulated pathways contributes to excessive sebum production, which plays a central role in acne development. Although synthetic anti-acne drugs are widely used, their prolonged application may cause adverse effects, prompting growing interest in natural compounds as alternative therapeutic candidates. Diplazium esculentum, a medicinal fern traditionally used in Indonesia, has been reported to possess antibacterial activity; however, its molecular potential as an anti-acne agent remains insufficiently explored. This study aims to computationally investigate flavonoid compounds derived from Diplazium esculentum as potential anti-acne agents by evaluating their molecular interactions and pharmacokinetic properties. The research focuses on a molecular docking approach combined with pharmacokinetic and toxicity prediction to provide preliminary insights at the molecular level. Flavonoid compounds identified from liquid chromatography–mass spectrometry profiling, including apigenin, genistein, daidzein, and naringenin, were selected as ligands for computational analysis. Molecular docking simulations were performed to predict the interaction between these compounds and the androgen receptor, a key molecular target associated with hormone-regulated sebum production. In addition, pharmacokinetic and toxicity properties were evaluated using in silico absorption, distribution, metabolism, excretion, and toxicity prediction tools to assess drug-likeness and safety profiles. The results demonstrated that all evaluated flavonoids exhibited favorable binding interactions within the ligand-binding domain of the androgen receptor, with interaction patterns comparable to those of a reference compound. Pharmacokinetic predictions indicated acceptable absorption characteristics and low toxicity risk for the selected flavonoids. In conclusion, this computational study highlights the potential of flavonoid compounds from D. esculentum as promising natural candidates for anti-acne applications. The findings support the use of molecular docking and pharmacokinetic prediction as effective preliminary approaches for exploring drug potential and provide a scientific basis for further experimental validation.
Co-Authors Afif Pranaya Jati Akifah, Ghina Andika Andika Andika Andika Auliatul Adawiyah Dewi, Retna Eka Diah Safitri Farik, Azqi As Fathul Zannah Fatmasari, Erlina Fitriah Fitriah Iqbal Musthapa Irfan Zamzani Joko Priyanto Wibowo Medina Nurrahmah Mi’rajunnisa Mi’rajunnisa Mi’rajunnisa, Mi’rajunnisa Muhammad Chaidir Hafidz Muhammad Ridha Muhammad Rivaldo Mulyani, Tuty Mustharah, Mustika Nashihah, Siti Nazla, Tarisa Nita Triadisti Nofriansyah, M. Nur Maulidah Perdana, Farid Putri, Emiliyanda Rafiqa Zahra Rahmawati Rahmawati Restu Dara Wewengkang Rif’ah, Siti Risa Ahdyani Risma Aulia Saputri Rizka Amalia Rizka Mulya Miranti Rizka Mulya Miranti Rizqiannor, M. Safitri, Salsabila Nurlaila Salsabilla, Syifa Aulia Sari, Cindy Fransiska Sazidan, Akhbar Arya Jouraist Sofi Agustia Putri Tuty Mulyani Yulianita Pratiwi Indah Lestari Yulianita Pratiwi Indah Lestari Yulianita Pratiwi Indah Lestari Yulianita Pratiwi Indah Lestari