Triagem virtual multi-alvos e busca de assinaturas farmacofóricas de compostos fitoquímicos promissores ao tratamento do Transtorno de Espectro Autista

Abstract

The Autism Spectrum Disorder (ASD) is a multifaceted neurobiological condition characterized by deficits in communication, social interaction, and repetitive behaviors. Currently, there is no specific pharmacological treatment for ASD, and existing therapies face limitations due to associated side effects. In this context, phytopharmaceuticals, particularly essential oils, have emerged as promising alternatives for their ability to cross the blood-brain barrier and modulate various neurochemical processes, providing behavioral benefits with lower toxicity. This study aimed to investigate the therapeutic potential of essential oils in the behavioral modulation of individuals with ASD, focusing on the identification of pharmacophoric signatures. Literature data were used to select relevant molecular targets and to constructo a database comprising positive control ligands, decoys, and essential oil constituents extracted from the SISTEMAT-X database and six plant species described in the literature. Advanced methodologies of virtual screening, including molecular docking, fuzzy clustering, and data mining, were applied to evaluate the interactions between the ligands and therapeutic targets. The results highlighted the efficacy of compounds found in essential oils in interacting with molecular targets related to ASD, including serotonin, oxytocin, vasopressina, dopamine, endocannabinoid, and glutamate receptors. The multi-target approach proved promising in exploring the complexity of the disorder, identifying compounds with significant therapeutic potential.