Characterization and molecular docking studies of Erucic acid

Abstract

Neuro degenerative diseases (NDs) are a wide range of neurological conditions characterized by the deterioration of neurons, glial cells, synapses, and other networks. Parkinson’s disease is one of the second most common neuro degenerative disorders after Alzheimer’s disease. Erucic acid, an omega-9 monounsaturated fatty acid, was reported to be commonly present in mustard oil. Erucic acid was also reported to have neuro protective and antioxidant benefits in a number of pre-clinical trials conducted in the past. In the present study, erucic acid, linoleic acid, and Riluzole were evaluated using a molecular docking-based technique based on their binding affinities and other physico-chemical characteristics of the compounds. PYRX 0.8 was used for molecular docking between ligands and the various antioxidant and neurotransmitter-associated proteins, and Discovery Studio Visualizer 2020 was used to create the visualization. Additionally, Lipinski's rule of five was used to forecast whether these compounds would be drug-like. Further absorption, distribution, metabolism, excretion, and Toxicity (ADME-T) profile of the compounds were studied using the pkCSM tool. According to drug-likeness analysis, all of the compounds i.e. erucic acid, linoleic acid, and Riluzole fell within Lipinski's rule of five's acceptable range. The docking studies implied that erucic acid might have anti-parkinsonian effects by binding to molecular targets superoxide dismutase (SOD1) enzyme protein i.e. 5YTU and to 5-Hydroxytrytamine (5H2TC) receptor protein i.e. 6BQH when compared to Riluzole along with good ADME-T properties. However, more research is needed to evaluate the efficacy of erucic acid against additional targets of Parkinson’s disease and other neuro degenerative illnesses.