Alfia Fitrianita, Naufal Abiyyu, Berry Juliandi, Akhmad Sabarudin, Tri Rini Nuringtyas, Hendra Gunosewoyo, Syahputra Wibowo, Rony Abdi Syahputra
Glycation of Human Serum Albumin (HSA) presents a significant challenge, disrupting its structural integrity and functional capacity, and contributing to complications in chronic metabolic diseases like diabetes mellitus. The glycated form (gHSA) is particularly concerning due to its increased flexibility and reduced stability. In this study, we explore the potential of astaxanthin-Zn2+ complexes as molecular stabilizers that can help restore the structure of gHSA. Using a comprehensive in silico approach, we applied various techniques, including molecular docking, coarse-grained molecular dynamics simulations, and analyses of energy landscapes and residue interactions. Our findings show that the astaxanthin-Zn2+ complex at a 3:1 M ratio significantly stabilizes gHSA, leading to improved energy landscapes and more cohesive interactions. This research not only highlights the powerful synergy between astaxanthin and Zn2+ but also opens exciting possibilities for developing new therapeutic strategies to tackle the challenges posed by glycation in diabetes. © 2026 The Author(s).
Biotechnology study program, Postgraduate School, IPB University, Dramaga Campus, Bogor, 16680, Indonesia; Department of Biochemistry, Faculty of Mathematics and Natural Sciences, IPB University, Dramaga Campus, Bogor, 16680, Indonesia; Department of Biology, Faculty of Mathematics and Natural Sciences, IPB University, Dramaga Campus, Bogor, 16680, Indonesia; Department of Chemistry, Faculty of Mathematics and Natural Sciences, Brawijaya University, Malang, 65145, Indonesia; Faculty of Biology, Universitas Gadjah Mada, Jalan Teknika Selatan, Sekip Utara, Yogyakarta, 55281, Indonesia; Curtin Medical School, Faculty of Health Sciences, Curtin University, Bentley, Perth, 6102, WA, Australia; Eijkman Research Center for Molecular Biology, National Research and Innovation Agency (BRIN), Cibinong, Bogor, 16911, Indonesia; Department of Pharmacology, Faculty of Pharmacy, Universitas Sumatera Utara, Medan, Indonesia
