In Silico Drug Design and in Vivo Acute Toxicity Assay of Chalcone Analogs with Biological Antiparkinsonian Activity

Parkinson's disease (PD) is caused by a lack of dopamine, causing an imbalance in the cognitive and motor regions of the brain. Therefore, the search for new inhibitors is important to increase the therapeutic possibilities. Thus, medicinal plants are more studied because they have many substances with varied biological activities. With Medicinal Chemistry, through in silico studies, it is possible to design molecules with defined activity, then confirm this activity in in vitro and in vivo tests. In this study, the animal model used was Danio rerio (zebrafish), due to the similarities of its central nervous system with that of humans. Thus, the study aimed to in silico drug design and evaluate the in vivo acute toxicity of molecules with the prediction of MAO-B activity for the development of drugs that are candidates for the treatment of PD. According to the results obtained in silico, it was possible to identify Amburoside A as a promising bioligand from which the analogs PMC1, PMC2, PMC3 were obtained, the last being tested in zebrafish for acute toxicity test with a negative result, indicating that it is a promising molecule to treat Parkinson's disease.