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Bioinformatics, Biocybernetics, Previsional Models and Ai (artificial Intelligence) Softwares of Molecular Docking Against Sars-Cov-2
SARS-CoV-2 appeared in late 2019, in China. It is the aethiological agent of a pathology known as COVID-19 which leads, in the most serious cases, to severe dyspnea with possible onset of respiratory failure. The peculiarity of this virus is that it can affect different target organs: heart, brain, lungs, vascular endothelium, intestine, kidneys, as all these anatomical structures express the molecule or receptor to which the virus binds, that is the hACE2 enzyme. The approach in the study and development of the oils made use of the advanced Bioinfomatics technique known Molecular Docking, which allowed to calculate, with precision, the binding sites of the main components of the oils and binding energies. Artificial Intelligence software returned a forecasting model that allowed us to define how some components present in the oils had more affinity, for the molecular determinants of the virus itself, than some of the compounds used in the therapy of choice, applied in the protocols. A study included in this work has made it possible to highlight how some natural products such as: 3-Deoxyadenosine and Adenosine, those have a high affinity for the viral glycoprotein Spike, the antigenic molecule par excellence, expressed by the SARS-CoV-2 virus. The definitive innovation consists of a series of six peptides (pentapeptides and hexapeptides), developed by our group, whose Molecular Docking, has claimed to have very high binding affinities towards the Spike glycoprotein. This could represent a future in the treatment of viral diseases not only related to the SARS-CoV-2.