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2000
Volume 21, Issue 1
  • ISSN: 1574-3624
  • E-ISSN: 2212-389X

Abstract

Introduction

Prostate cancer remains a significant cause of cancer-related mortality among men worldwide. While non-steroidal anti-androgens (NSAAs) provide therapeutic advantages over steroidal agents, their clinical use is hindered by adverse effects like gynecomastia and hepatotoxicity. This study aims to design novel 1,2,4-oxadiazole derivatives with improved bioavailability, efficacy, and safety profiles.

Methods

Molecular docking studies were conducted using Molegro Virtual Docker (MVD) 6.0, with the androgen receptor (PDB ID: 1Z95) as the target. ADMET profiling was performed using SwissADME and pkCSM to assess pharmacokinetic and toxicity parameters.

Results

Docking analysis revealed 10 potent inhibitors with significant binding affinities, among which PS04, PS05, PS07, PS08, PS09, PS10, and PS12 exhibited optimal ADMET properties. These compounds demonstrated high gastrointestinal absorption, low toxicity, and favorable bioavailability.

Discussion

The identified 1,2,4-oxadiazole derivatives show promise as safer and more effective NSAAs by addressing limitations of current therapies. Their strong receptor interactions and favorable pharmacokinetics suggest potential for clinical development.

Conclusion

This study provides valuable insights for developing next-generation NSAAs, laying the groundwork for further and validation.

© 2026 Bentham Science Publishers
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Computational Evaluation of ADMET Properties and Molecular Docking Studies of 1,2,4-oxadiazole Analogs as Potential Inhibitors of Prostate Cancer
Current Signal Transduction Therapy 21, E15743624372168 (2026); https://doi.org/10.2174/0115743624372168250819040901
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  • Article Type:     Research Article
Keyword(s): ADMET; androgen receptors; molecular docking; non-steroidal analogs; prostate cancer; toxicity studies

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