Targeting Monoamine Oxidase B for the Treatment of Alzheimer’s and Parkinson’s Diseases Using Novel Inhibitors Identified Using an Integrated Approach of Machine Learning and Computer-Aided Drug Design

Neurological disorders are characterized by progressive loss of neurons leading to disability. Neurotransmitters such as nor-adrenaline, dopamine, and serotonin partially regulated the enzyme monoamine oxidase (MAO). Treatments for conditions like Alzheimer’s, Parkinson’s, anxiety, depression involve use MAOIs. To target MAO inhibition, various scaffolds prepared evaluated, including modified coumarins, chromone carboxylic acid substituents, pyridazine derivatives, indolylmethylamine. The research presented here focuses on combining different computational tools find new inhibitors MAO-B protein. We discovered 5 possible chemical using above techniques. found five molecular with high binding affinity methods. These molecules showed a affinity; they −10.917, −10.154, −10.223, −10.858, −9.629 Kcal/mol, respectively. Additionally, selected were further examined in vitro activity, their was confirmed an enzyme-based assay. In summary, studies performed dynamics free energy calculations can also be used design predict highly potent derivatives inhibitors, these top help development novel drugs neurological diseases Alzheimer’s Parkinson’s.