Avaliação in silico do potencial antibacteriano de flavonoides das folhas do araçá (Psidium Guineense SW)

Abstract

Natural products are constituents of human life throughout their historical development, being present in various sectors of daily life as a means of food, medicine, among others. The species Psidium guineense Sw, is known as araçá, araçá, common araçá and araçá-mirim, in previous studies it demonstrated antimicrobial activity against Klebsiella pneumoniae. The objective of this work was to evaluate interactions of secondary metabolites biosynthesized by P. guineense in enzymes that confer antimicrobial activity against the Klebsiella pneumoniae species. A computational methodology was carried out aimed at the binding affinity of flavonoids from Psidium guineense Sw in the active site of penicillin binding protein (PBP1b) 5HLA. The docking calculation procedure performed after the optimizations in the receptor and in the ligands was performed using the Autodock Vina program coupled to the PyRx software. The dimensions of the gridbox were in the order of x: 39.6372 Å, y: 25.0000 Å and z: 24.8371 Å, in coordinates x: 4.2680 y: 17.9934 and z: -21.0331. All three flavonoid molecules, quercetin, kaempferol and rutin, showed negative binding energy, expressing binding affinity with the macromolecule, being determined through interactions involving the tested ligands with the evaluated macromolecule. Knowing that the inhibition of the PBP1b enzyme can lead to the degradation of the bacterial cell wall, the use of Psidium guineense for antibacterial purposes can be justified. The results address a theoretical field by means of in silico calculations, suggest and support a study regarding this species with an antibacterial purpose acting on the bacterial cell wall.