Design and synthesis of novel Mannich bases containing 1,2,4-triazole moiety as potential antihypertensive agents: molecular docking study

Abstract

As biological research has become increasingly data intensive and expensive, biomedical projects require informatics tools such as molecular docking and database mining. Molecular docking can be defined as the prediction of the structure of receptor-ligand complexes, where the receptor is usually a protein or a protein oligomer and the ligand is either a small molecule or another protein. Nowadays molecular docking is a tool in drug discovery to find and optimize lead compounds, often by database screening.