Evaluation of the Inhibitory Effect of The Enzyme Monoamine Oxidase A by Species of the Genus Spondias: An in silico and in vitro Study

Abstract

This study explores potential monoamine oxidase A (MAO-A) inhibitors from secondary metabolites of Spondias species for the treatment of depression. Using molecular docking, the interaction affinity and binding mode of the compounds with the active site of MAO-A were analyzed. Of the 104 metabolites identified, 78 showed significant interactions, with high affinity and specificity. Evaluation of the drug-like properties, according to Lipinski’s Rule of Five (molecular mass, hydrogen bond donors and acceptors and log P coefficient), showed that the majority met the criteria, suggesting good potential as drug candidates. Toxicity predictions were also carried out to ensure the safety of the compounds. In vitro MAO-A inhibition tests with ethanolic extracts of the species with the best docking performance indicated that Spondias metabolites are promising for new treatments for depression.

Keywords:
MAO-A inhibitors; secondary metabolites; depression treatment