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Volume 21, Issue 17
  • ISSN: 1570-1808
  • E-ISSN: 1875-628X

Abstract

Background

-benzoyl--naphthylthiourea (BNTU) is a thiourea-derived compound that is predicted to have anti-breast cancer activity. However, their physicochemical properties, ADMET, and receptor-specific targets for their anti-breast cancer activity have not been reported.

Objective

This study aimed to predict the physicochemical properties, ADMET, and anti-breast cancer activity of BNTU and its derivatives by approach.

Methods

The physicochemical and ADMET properties were predicted using the pkCSM online program and ProTox-II online tool. While the anti-breast cancer activity was predicted using the molecular docking method through the Molegro Virtual Docker (MVD) program on the HER-2 receptor. The parameter observed in the molecular docking method was the bond energy value or rerank score (RS). Compounds with small RS values were predicted to have a great activity.

Results

Most BNTU derivatives had lower RS values than BNTU, especially 4TBBNTU, and 4CFBNTU, although their RS values were still higher than lapatinib and TAK-285. As for the reference ligand hydroxyurea, the RS value of BNTU and its derivatives was much lower. The physicochemical and pharmacokinetic properties (ADMET) of lapatinib and TAK-285 were not better than that of BNTU and its derivatives.

Conclusion

Five compounds that deserve to be synthesized and tested for anti-breast cancer activity and are 4TBBNTU, 3CFBNTU, 4CFBNTU, 4OCBNTU, and the lead compound BNTU.

© 2024 Bentham Science Publishers
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2024-08-12
2025-06-26

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/content/journals/lddd/10.2174/1570180820666230817101819
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Physicochemical, ADMET Properties, and Molecular Docking Studies of N-benzoyl-N’-naphtylthiourea Derivatives for Anti-breast Cancer Activity
Letters in Drug Design & Discovery 21, 3913 (2024); https://doi.org/10.2174/1570180820666230817101819
/content/journals/lddd/10.2174/1570180820666230817101819
/content/journals/lddd/10.2174/1570180820666230817101819
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  • Article Type:     Research Article
Keyword(s): ADMET; anti-breast cancer; BNTU; docking; in silico; Physicochemical properties

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