IN SILICO INHIBITION OF UREASE AND CagA ENZYMES AS TARGETS AGAINST HELICOBACTER PYLORI: AN OVERVIEW ON CAPES 2022 DATABASE

Abstract

The proliferation, adaptive capability, and action of the Helicobacter pylori bacterium in the human stomach make it a worldwide public health issue. This bacterium is associated with gastrointestinal diseases such as stomach cancer. Adding to this challenge is the emergence of multi-drug-resistant and pan-drug-resistant pathogens among gram-negative bacteria, a category to which Helicobacter pylori belongs, making the elimination of this microorganism a daunting task. Therefore, there is an urgent need for the development of new treatment strategies to address this issue, and one potential way is the in silico method, specifically Computer-Aided Drug Design (CADD), which suggests new starting points in the search for innovative therapies and can be combined with traditional research methods (in vitro, in vivo, and ex-vivo). In this context, this review, utilizing data from the Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) database, provides an overview of the various proposals discussed in 2022 that focus on the inhibition of proteins favorable to the colonization, virulence, and pathogenicity of H. pylori using in silico methods. Thus, several articles were inspected in the CAPES database. With a focus on molecular docking and/or molecular dynamics, pharmacokinetics, drug-like characteristics, and toxicity, 15 articles were identified that indicated the most studied enzymes in 2022 were urease and CagA. Furthermore, it was observed that the nature of the compounds used in inhibition was diverse - essential oils, flavonoids, pyrazolines, benzimidazoles, tetrahydropyrimidines, and benzothiazoles. All of these compounds were found to have the potential to be anti-urease and/or anti-CagA agents.