Molecular docking of selected steroid compounds from Hydrilla Verticillata on human Ros1 kinase receptor

Abstract

Hydrilla verticillata, an aquatic plant, contains various steroids like stigmasterol, β-sitosterol, fucosterol, cholesterol, and campesterol with potential antioxidant properties. Antioxidants protect cells and tissues from Reactive Oxygen Species (ROS)-induced damage by impeding oxidation reactions and ROS elimination. This study aimed to investigate the molecular docking results of selected steroid compounds from H. verticillata with the human ROS1 kinase receptor. Five selected steroid compounds, collected from the PubChem database. The human ROS1 kinase receptor, PDB ID 3ZBF, was obtained from the RCSB Protein Data Bank. Molecular docking of these selected steroid compounds to human ROS1 Kinase was performed, comparing their binding affinities to crizotinib (native ligand) and ascorbic acid. The docking utilized the PyRx Virtual Screening Tool and visualization via BIOVIA Discovery Studio Visualizer. Results indicated that stigmasterol, β-sitosterol, fucosterol, cholesterol, and campesterol had binding affinities of -8.1, -8.2, -8.6, -8.4, and -8.5 kcal/mol, respectively, to the 3ZBF human ROS1 kinase receptor. While, crizotinib and ascorbic acid exhibited binding affinities of -8.4 kcal/mol and -4.7 kcal/mol. Some H. verticillata steroid compounds displayed stronger binding affinities than crizotinib and ascorbic acid. Furthermore, these compounds complied with Lipinski’s and Veber’s rules and achieved bioavailability score of 0.55, suggesting their potential as antioxidants and anticancers.