Estudo teórico da formação de complexos de inclusão, entre um grupo de flavonóides e a beta-ciclodextrina, nativa e modificada

Abstract

During the course of the COVID-19 epidemic, proposals for new preventive and therapeutic strategies against the SARS-CoV-2 coronavirus emerged. Studies have shown that inhibitors of transmembrane serine protease II (TMPRSS2), an enzyme located in the host cell membrane, are potential antiviral drugs for the treatment of COVID-19. TMPRSS2 is responsible for activating the “Spike” glycoprotein, a determining factor for the entry and subsequent replication of the virus in this human cell. A specific part of inhibitory active ingredients are flavonoids (FLVs), non-toxic species, widely found in plants. However, these polyphenols have little bioavailability in the human body, due to their low solubility in water. The bioavailability of active ingredients can be improved by the formation of inclusion complexes with cyclic maltooligosaccharides, consisting of a variable number of glucose units, known as cyclodextrins (CDs). Furthermore, CDs are capable of sequestering cholesterol from viral particles, impairing the infection process. In this dissertation, the theoretical parameters of the inclusion complexes between CDs and flavonoids were investigated. These parameters were obtained through density functional theory (DFT) associated with tight-binding approach (DFTB).