Modelagem molecular e predição das propriedades físico-químicas, farmacocinéticas e de toxicidade de substâncias bioativas no combate do transtorno do déficit de atenção com hiperatividade (TDAH)

Abstract

Attention Deficit Hyperactivity Disorder (ADHD) was a term used by the American Academy of Psychiatry in 1980 to encompass terminology that referred to different diagnoses related to learning disturbances and behavioral deviations. It is estimated to have affected 84.7 million people worldwide by 2020. The ideal treatment for ADHD is multimodal, including mainly psychotherapy and the use of medication, and the latter, despite aiming to reach the target site responsible for the expression of the carrier's symptoms, because it lasts for a short period of time and/or requires a reinforcement in dosage, are not as efficient when related to the behavioral characteristics of individuals affected by this disorder, such as impulsivity, tendency to lose objects, inattention, and difficulty to adapt. In addition, toxicity also enters as an important factor. In this study we analyze chemicals that are being used in more recent studies, highlighting methylphenidate as the most promising bioactive in clinical trials for the treatment of ADHD, and its energetic interactions with the dopamine transporter, its target receptor. All pharmacokinetic and intermolecular interactions analysis were performed by validated computational tools, at very low cost, and without the use of living organisms, unlike a conventional clinical study.