Desenvolvimento de potenciais fármacos in silico para os principais carcinomas existentes no Brasil

Abstract

Cancer is one of the diseases that most affects the world population and with estimates that the number of individuals with this pathology will grow ≈ 50% in 2040 compared to 2020. Therefore, the objective of this work was to establish and libraries of preparations of synthetic and natural compounds, to be used as potential drugs, in an in silico manner, through the surface layer of the compounds with the target protein, pharmacology and pharmacokinetics. The method used the molecule with the PDB code 7BIR, natural and synthetic compounds; molecular anchoring was performed, together with the control compound anchored in the established molecule; we obtained 3D information between the compounds in the active site of the protein, chemical bonds are provided, pharmacokinetics, pharmacodynamics and Lipinski's rule are distributed. From the analysis of interruptions and comparisons with the control compound, all were dominant in blocking p53 and MDM2, however, the synthetics stood out in most of the analyzes.