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image of Multidimensional Data-Driven Mechanistic Insights into Anle Tablets for Depression Treatment through Molecular Docking and Dynamics

Abstract

Introduction

Depression is a serious mental health problem, leading to low mood, loss of interest, and even extreme behaviors. Anle tablets are commonly used in the clinical treatment of depression; however, their mechanism of action is still unclear.

Methods

Components and targets of Anle tablets were identified using Traditional Chinese Medicine Systems Pharmacology Database (TCMSP), PubChem, and SwissTargetPrediction. Depression-related targets were searched from the Genecards, Online Mendelian Inheritance in Man (OMIM), and the Therapeutic Target Database (TTD). A network diagram was constructed to screen the core components. We conducted enrichment analysis to demonstrate the underlying molecular mechanisms. Feature targets were identified utilizing the Gene Expression Omnibus (GEO), machine learning, and a nomogram. We subsequently performed preliminary validation using molecular docking and another GEO dataset. Finally, we performed a dynamic analysis of drug-target protein binding using molecular dynamics simulations.

Results

IGF1R, HSD11B1, GABRA1, and OPRK1 were screened as the feature targets. The core components were screened, such as 3,22-Dihydroxy-11-oxo-delta(12)-oleanene-27-alpha-methoxycarbonyl-29-oic acid (MOL004905), (+)-Anomalin, and 7-Acetoxy-2-methylisoflavone. The primary mechanisms of action were associated with synaptic function and neurotransmitter transmission. The drug component MOL004905 and the target protein HSD11B1 emerged as the optimal docking pair. Their binding sites and the forces of interaction between them revealed strong stability.

Discussion

This study employed a multifaceted approach, integrating network pharmacology, bioinformatics, molecular docking, and molecular dynamics simulations, to analyze the components, targets, and mechanisms of Anle tablets in the treatment of depression. It also simulated the combination of drug molecules and target proteins and conducted a comprehensive evaluation.

Conclusion

Anle tablets may exert their therapeutic effects by targeting feature targets through their core active components, thereby modulating synaptic function and neurotransmitter transmission.

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2026-03-04
2026-03-08

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Multidimensional Data-Driven Mechanistic Insights into Anle Tablets for Depression Treatment through Molecular Docking and Dynamics
Bentham Science Publishers ; https://doi.org/10.2174/0113816128408610251015062523
/content/journals/cpd/10.2174/0113816128408610251015062523
/content/journals/cpd/10.2174/0113816128408610251015062523
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  • Article Type:     Research Article
Keywords: nomogram ; molecular docking ; molecular dynamics ; network pharmacology ; Anle tablets ; depression ; bioinformatics

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