Docking fundamentals for simulation in nanoscience

Abstract

This work reviews the literature on the molecular docking process, presenting the simulation methodology, the construction parameters and how the results are interpreted. In this context, a study of molecular docking is carried out using the binding protein of the COVID-19 virus with the human cell, called spike, and an antiviral molecule called heparin. As a result, the parameters reached, distances, energies and three-dimensional positioning of the ligand-receptor system are shown. This type of work is currently done in the area of discovering new drugs, or drugs discovered with the aid of the computer. As a final discussion, it concludes the importance of computational knowledge as a way to support various chemical, physical and biological activities in the multidisciplinary field of nanoscience and nanotechnology.