Interação entre o polímero PHBHHx e moléculas inibidoras da autofagia em um sistema de liberação de fármacos: um estudo teórico por DFT

Abstract

Conventional cancer treatment causes many side effects for the patient, as these can also cause the death of healthy cells. Drug delivery systems, which are nanoparticles capable of carrying drugs throughout the human body and depositing them in specific cells, in this case, cancerous cells, allows an extension of the drug release time in the body. This results in more targeted and less debilitating treatment for patients. The polymer 3-hydroxybutyrate-co-3-hydroxyhexanoate (PHBHHx), the drug paclitaxel, chloroquine and 3-methyladenine (3-MA) are an efficient drug delivery system, as demonstrated in in vivo studies. However, the interaction mechanism of these and the various molecules used to compose these systems has not yet been widely described in the literature. Thus, through Density Functional Theory, this theoretical study was carried out in order to investigate the interaction and describe the structural and electronic properties of the systems composed of PHBHHX, chloroquine and 3-MA. With this, it was possible to conclude that the molecules compose an energetically stable system and interact by hydrogen bonding.