Estudo de Modelos QSAR de uma Série de Inibidores da Desidroquinato Desidratase II de Helicobacter pylori

Resumo

The gastrointestinal disturbances caused by Helicobacter pylori (H. pylori) are responsible for a significant number of fatal cases and its prevalence and incidence are alarming worldwide. In addition, the resistance to the traditional treatments is increasing due to the development of different bacterial defence mechanisms. Therefore, studies aiming the development of new drugs are necessary. Dehydroquinate dehydratase II (DHQase II) is an enzyme that represents a promising target for the design of new antibiotic compounds. In this work, we aimed to identify the structure-activity relationship (SAR) using Activity Cliff and create different linear QSAR models bases on derivatives of quinic and 3-dehydroquinic acid. A total of 56 H. Pylori DHQase II inhibitors were used to create three linear QSAR models, using multiple linear regression (MLR). The results of our study can guide future synthetic studies by predicting the potential antimicrobial activity before the experimental process.