Bioprospecção in silico da atividade repelente dos componentes do óleo essencial de Lippia pedunculosa contra Aedes aegypti

Abstract

Dengue is transmitted to humans through the bite of the female Aedes aegypti mosquito and is one of the three most important arboviruses for public health in Brazil. Despite the existence of epidemics in recent years, despite affecting all regions of the country and affecting the health of many Brazilians, there is no vaccine strategy in use by the government and the way to control the disease is to reduce the population of the transmitting mosquito and for the adoption of individual protection practices to prevent mosquito contact with humans. As resistance to chemical insecticides has become a reality , the use of natural products has potential and has been adopted as an alternative for insect control. Additionally , the in silico study has contributed to the process of developing new compounds for this purpose, through analyzes that guide the search for more effective molecules that cause as little toxicity as possible to the organism. Thus, the present work intended to evaluate the potential use of the essential oil components of Lippia pedunculosa, which already presents repellent activity described in the literature, through computational tools and to calculate the possible interactions of these molecules with the odor binding protein (OBP) of A. aegypti. The results obtained for the oral bioavailability standards, evaluated based on Lipinski's rule, suggested that all molecules can be absorbed by the body . The other parameters of absorption, metabolism and toxicity demonstrated a variety of results, among which include possible interactions with cytochrome P450, human hepatotoxicity , AMES toxicity , inhibitory activity of human ether a-go-go protein, skin sensitization, eyes corrosion and irritation, carcinogens, acute toxicity in rats and respiratory toxicity . Molecular modeling and docking studies suggested that polar molecules (piperitenone, piperitenone oxide and thymol) have the most interesting interactions, with the first two being the ones closest to the interaction exerted by the DEETrepellen in odor binding protein of A. aegypti.