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2000
Volume 23, Issue 14
  • ISSN: 1570-159X
  • E-ISSN: 1875-6190

Abstract

Introduction

Migraine is a prevalent and debilitating neurological disorder, with current therapies are frequently ineffective and have side effects. Recent studies in neuropharmacology present the serotonin 1B receptor (HTR1B) receptor as a viable avenue of migraine treatment since it influences pain and vasoconstriction.

Methods

This research broadly uses computational approaches to explain the 5-hydroxytryptamine receptor 1B (HTR1B) pathways in neuropharmacology for migraine treatment.

Results

Text mining results reveal 25 essential genes, and network pharmacology provides complex mechanisms among genes and proteins, revealing a sophisticated network consisting of 41 nodes and 361 edges. The protein structure and function were elucidated through high-resolution protein modelling and validation, yielding significant new information. The structure has a resolution of 2.05 Å and a C-score of 0.30. The virtual screening explored the best ligands, which had binding affinities ranging from -13.8 to -9.6 kcal/mol from a set of 25 molecules. Docking results indicated that FDA-approved ligands showed high binding affinities, ranging from -11.4 to -12.5 kcal/mol among other natural and synthetic libraries. The pharmacokinetic profiles of the potential drugs showed significant diversity in their solubility and lipophilicity qualities (F(2,6) = 15.13, = 0.004), suggesting different levels of safety and efficacy. MD simulation clarified the dynamic interactions between the protein and ligand at 100ns. The RMSD values were stable within the 6.0-7.5 Å range, indicating a consistent structure. RMSF values revealed areas of flexibility in the protein. The toxicity risk assessment of Xaliproden indicated modest risks.

Conclusion

This study provides a foundation for targeted HTR1B-based migraine therapies and highlights the value of informatics tools in accelerating drug discovery in neuropharmacology.

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Informatics Approach Towards Targeting HTR1B Pathways in Neuropharmacology for Migraine Treatment
Curr. Neuropharmacol. 23, 1939 (2025); https://doi.org/10.2174/011570159X341703250130064735
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  • Article Type:     Research Article
Keyword(s): HTR1B pathway; migraine treatment; molecular docking; molecular dynamics simulation; network pharmacology; pharmacokinetic profiling

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