Zulaini, Diky Setya Diningrat, Fajar Apolo Sinaga, Ayu Nirmala Sari, Kusdianti, Ira Puspita Sari
Free radicals, reactive oxygen species (ROS), and reactive nitrogen species (RNS) can trigger oxidative stress, known to be responsible for the downregulation of Superoxide Dismutase (SOD) and Glutathione Peroxidase (GPx), known endogenous antioxidants. Ethyl cinnamate is a bioactive component of Coix lacryma-jobi with strong antioxidant activity with a potential to suppress ROS which could be useful in the prevention of osteoporosis. Molecular docking is a cost-effective method to determine the biological activity of molecules through virtual interactions with related protein targets in biological systems. This study aimed to determine the antiosteoporotic activity of Ethyl cinnamate from hanjeli fruit using in silico methods. The 3D structures of the target proteins (SOD and GPx) were retrieved from the RCSB Protein Data Bank, while the ligand (Ethyl cinnamate) was obtained from GC-MS analysis of Coix lacryma-jobi extract. The proteins were prepared for docking using the Chimera 1.10.1 software, while the 3D structure of the ligand was optimised using the HyperChem 8 software. The molecular docking process was done using the Autodock 4.2 software. The results of the study indicated that Ethyl cinnamate interacted with putative sites of SOD and GPx proteins, with binding free energy of-0.75 and-1.61 kcal/mol, respectively. The results showed that Ethyl cinnamate from the hanjeli plant has the potential to neutralise free radicals through the upregulation of endogenous SOD and GPx responsible for the inhibition of oxidative stress implicated in bone resorption. This preliminary in silico study shows that Ethyl cinnamate has the potential to prevent oxidative stress and can be useful in the management of osteoporosis. © 2024 Zulaini et al.
Department of Sport Sciences, Faculty of Sport Sciences Sciences, Universitas Negeri Medan, 20221, Indonesia; Department of Biology, Faculty of Mathematics and Natural Sciences, Universitas Negeri Medan, 20221, Indonesia; Biology Study Program, Faculty of Sciences and Technology, Universitas Islam Negeri Ar-Raniry, Banda Aceh, Indonesia; Department of Biology, Faculty of Mathematics and Natural Sciences Educations, Universitas Pendidikan Indonesia, Bandung, Indonesia; Research Center for Applied Microbiology, National Research and Innovation Agency (BRIN), Cibinong, 16911, Indonesia
