Molecular Docking Studies to Identify Inhibitors of Norepinephrine Reuptake from Marine Algae

Abstract

Depression is one of the major mental health problems at prevalence nowdays. It can be characterized by poor concentration, low self-esteem, losing interest in family or social life, feeling tired or fatigued, suicidal thoughts and similar symptoms. There are treatments like psychotherapies, anti-depressants and electroconvulsive therapies available, but there is need to identify more effective treatments with lesser side effects. Marine organisms like algae, sponges or corals have been investigated to explore their potential as anti-depressants. This article aims to explore the potential of some compounds from marine algae by molecular docking and assessment of pharmacokinetics. Human norepinephrine transporter (hNET) was used as target for this study as this transporter is responsible to reuptake norepinephrine and disturbs the chemical balance of the brain, which can be a cause for depression. These compounds’ Binding affinity was compared with the binding affinity of prescribed levomilnacipran. From 14 selected compounds, 13 showed higher binding affinity towards hNET. Among all compounds, saringosterone has the highest binding score. Pharmacokinetics properties were constructive for most compounds. Compounds showed weaker druglikeness and drugs score but can be optimized to enhance it. Compounds identified as inhibitors of NET can be developed as drug molecules in the future or algal sources for it can be taken as a food supplement.