Multidimensional Data-Driven Mechanistic Insights into Anle Tablets for Depression Treatment through Molecular...

Area of Science:

• Pharmacology
• Bioinformatics
• Computational Chemistry

Background:

• Depression is a significant mental health disorder with unclear treatment mechanisms.
• Anle tablets are clinically used for depression, but their mode of action requires elucidation.

Purpose of the Study:

• To investigate the molecular mechanisms of Anle tablets in treating depression.
• To identify key drug components, targets, and pathways involved in Anle's therapeutic effects.

Main Methods:

• Network pharmacology and bioinformatics analyses identified drug components and targets.
• Molecular docking and molecular dynamics simulations assessed drug-target interactions.
• Enrichment analysis elucidated underlying molecular mechanisms.

Main Results:

• Key targets including IGF1R, HSD11B1, GABRA1, and OPRK1 were identified.
• Core active components like MOL004905, (+)-Anomalin, and 7-Acetoxy-2-methylisoflavone were determined.
• The study confirmed the modulation of synaptic function and neurotransmitter transmission as primary mechanisms.

Conclusions:

• Anle tablets likely exert therapeutic effects by modulating synaptic function and neurotransmitter transmission via core active components targeting specific feature targets.
• The optimal drug-target pair MOL004905 and HSD11B1 demonstrated stable binding, supporting their therapeutic relevance.