Molecular docking utilising the OliveNet™ library reveals novel phenolic compounds which may potentially target key proteins associated with major depressive disorder.

摘要: The antidepressant medications that are currently prescribed to patients suffering from major depressive disorder (MDD) have limitations and as a result, there is an urgent need increase the options available. A number of studies found natural polyphenols neuroprotective properties evidence suggest they modulate neurotransmitter systems. There more than 200 phenolic compounds been identified in Olea europaea, many which not yet investigated for their potential biological effects. In this study, silico methods were used screen library OliveNet™ database identify novel lead proteins implicated pathophysiology MDD. molecular docking results revealed monoamine oxidase enzyme isoforms (MAO-A/MAO-B) had binding specificities certain subclasses. ligands these subclasses positioned near flavin adenine dinucleotide (FAD) cofactor, interacting similar manner known inhibitors. addition MAO enzymes, several docked transporters postsynaptic receptors, well involved neuroinflammation, oxidative stress endocannabinoid system. Based on affinity, position, orientation interactions it predicted may properties. should be validated further using dynamics (MD) simulations, vivo vitro techniques.