Investigation of Natural Derivatives as Inhibitors of Galectin and C - Reactive Protein via Molecular Docking Methodology

Introduction: Galectin and C-reactive protein (CRP) have been extensively studied in association with cardiovascular diseases, serving as biomarkers indicative of cardiovascular health and risk. The biological activities of phytochemicals are significantly beneficial to human health. This study aims to evaluate the inhibitory effects of selected herbal compounds on galectin and CRP via molecular docking tools. Methods: The two-dimensional (2D) structures of eight compounds were retrieved from the PubChem database. Ligands were optimized using the MM2 force field in Chem3D v20.1.1.125 software. The three-dimensional (3D) structures of galectin and CRP were obtained from the Protein Data Bank. Autodock Vina was utilized to assess the binding affinity of these ligands to the active sites of the proteins. The resulting data were analyzed using Discovery Studio v16.1.0 software. Results: The findings indicated that atropine exhibited significant inhibitory effects on galectin by forming hydrogen bonds with the amino acids lysine, threonine, and glutamic acid. Additionally, caffeic acid demonstrated strong inhibitory activity against CRP (chain A) through the formation of hydrogen bonds with the amino acids arginine, glutamine, asparagine, and tryptophan. Among all tested compounds, caffeic acid emerged as the most effective and potent inhibitor against both proteins. Conclusion: This study highlights the potential of both atropine and caffeic acid as significant inhibitors of galectin and CRP. These findings suggest that these compounds could be promising candidates for the treatment of conditions associated with adverse cardiac remodeling, heart failure, systemic inflammation, and heightened cardiovascular risk, particularly in relation to atherosclerosis.