Molecular modeling studies on the chemical properties related to the biological activity of the endocrine interferent chlorhexidine

Abstract

Currently, Brazil is among the largest pesticide users in the world, reaching about 500,000 tons of pesticides per year. Consequently, this ends up impacting the health of the Brazilian population and the environment. Most pesticides end up acting mainly as endocrine disruptors, meaning that these substances can act as mimics or inhibitors of hormones. Thus, an endocrine disruptor can connect to a specific hormone receptor, usually estradiol, generating a response that differs from normal hormonal action in the case of mimics or inhibitory response. These substances can lead to serious hormonal control problems and even problems such as sexual dystrophies and endocrine-related diseases. Therefore in this project, an interfering component (chlorhexidine) was selected from molecular modeling studies to investigate which molecular properties may be related to its biological and toxicological activity. Thereby, molecular modeling techniques that calculate physicochemical properties (eg, boundary orbital energy, partition coefficient, molecular volume, etc.) and toxicity are employed in order to relate to a medical activity by chlorhexidine and its derivatives. In addition, we intend to conduct molecular coupling studies of chlorhexidine and biological targets found in the literature in order to understand the main interactions that occur and the possible proportions of action of these actions.