H. Kartikaningsih, H. Djamaludin, D. Arisandi, M.G. Ahmad, C.D. Kurniawan, J.E. Tambunan, H.I. Fathoni, M.P. Koentjoro
Sonneratia caseolaris, a mangrove species traditionally known for its antioxidant properties, requires molecular-level investigation to clarify its bioactivity mechanisms. This study evaluated the antioxidant potential of active compounds from S. caseolaris aqueous leaf extract using molecular docking and toxicity prediction against human protein targets related to oxidative stress. Docking results demonstrated that several phytochemical compounds exhibited strong binding affinities and stable interactions with target proteins, indicating their potential to modulate oxidative stress pathways. Comparative analysis showed binding performance comparable to standard antioxidant ligands. Toxicity prediction further revealed favourable safety profiles, with most compounds categorised as low-risk and pharmacologically acceptable candidates. These findings provide molecular evidence supporting the traditional medicinal use of S. caseolaris and identify specific compound–protein interactions underlying its antioxidant activity. The study bridges ethnomedicinal knowledge with computational drug discovery approaches and highlights mangrove-derived phytochemicals as promising antioxidant candidates for further experimental validation and future therapeutic development targeting oxidative stress–related diseases. © 2026, Rasayan Journal of Chemistry, c/o Dr. Pratima Sharma. All rights reserved.
Study Program of Fish Product Technology, Faculty of Fisheries and Marine Science, Universitas Brawijaya, Malang, 65145, Indonesia; Postgraduate Informatic Engineering, Universitas Brawijaya, Malang, 65145, Indonesia; Postgraduate School, Universitas Brawijaya, Malang, 65145, Indonesia
