Estudio in silico del potencial inhibitorio de los metabolitos secundarios de cinco especies vegetales sobre la enzima 6qcn asociada al envejecimiento y metabolismo.

Abstract

The main objective of this research study was to focus on new drugs that represents a risky investment for the industry depending on the therapeutic area, therefore the costs associated with cancer are the highest, so the pressure on patent expiration and other restrictions have made the pharmaceutical industry increase the efficiency in research, the analysis in silico, the inhibitory potential of flavonoids present in five different plant species on the enzyme 6QCN. The methodology implemented had a qualitative approach where variables were not manipulated and the molecules were studied in their natural context, the molecules studied were chosen from the chemical composition of four plants of the Ecuadorian flora and one foreign plant from Asia and their target was the 6QCN enzyme whose ligand is quercetin, for the comparison the SwissADME and UCSF Chimera tools were used for the molecules and SwissDock for molecular docking, Based on this, the properties of the ADME profile of the base ligand and the flavonoids of the five selected plant species were compared, where molecules with similar properties to quercetin were found, and in terms of binding affinity, all of them showed better affinity. Thus, it was concluded that there are other options different from quercetin with similar properties and more favorable binding energy to the drug already established as a ligand of the 6QCN enzyme, and the data obtained from the molecular docking indicated a high probability that the molecules studied are possible candidates for pharmacological therapy.