Docking fundamentals for simulation in nanoscience

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DOI:

https://doi.org/10.37779/nt.v22i3.4106

Resumo

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.

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Publicado

2021-12-29

Como Citar

Martins, M. O., da Silva, I. Z., Fagan, S. B., & dos Santos, A. F. (2021). Docking fundamentals for simulation in nanoscience. Disciplinarum Scientia | Naturais E Tecnológicas, 22(3), 67–76. https://doi.org/10.37779/nt.v22i3.4106