Physicochemical, ADMET properties, and molecular docking studies of N-benzoyl-N’-naphtylthiourea derivatives for anti-breast cancer activity

Megawati, Dewi Sinta ORCID: https://orcid.org/0000-0003-2993-8230, Ekowati, Juni ORCID: https://orcid.org/0000-0002-4402-2039 and Siswodihardjo, Siswandono ORCID: https://orcid.org/0000-0002-9579-8929 (2024) Physicochemical, ADMET properties, and molecular docking studies of N-benzoyl-N’-naphtylthiourea derivatives for anti-breast cancer activity. Letters in Drug Design & Discovery. ISSN 1875-628X (In Press)

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Abstract

Abstract: Background: N-benzoyl-N'-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 in silico 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 in
vitro and in vivo are 4TBBNTU, 3CFBNTU, 4CFBNTU, 4OCBNTU, and the lead compound BNTU.

Item Type:	Journal Article
Keywords:	Physicochemical properties; ADMET; docking; BNTU; anti-breast cancer; in silico
Subjects:	11 MEDICAL AND HEALTH SCIENCES > 1115 Pharmacology and Pharmaceutical Sciences > 111504 Pharmaceutical Sciences
Divisions:	Faculty of Medical and Health Sciences > Department of Pharmacy
Depositing User:	dewi sinta megawati
Date Deposited:	04 Nov 2024 11:04

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