Structure-based virtual screening towards the discovery of usnic acid derivatives as novel mTOR inhibitor to treat breast cancer

Wong, Kelvin Khai Voon and Baharudin, Nurul Farina Natasya and Roney, Miah and Mohd Aluwi, Mohd F. F. (2022) Structure-based virtual screening towards the discovery of usnic acid derivatives as novel mTOR inhibitor to treat breast cancer. Current Science and Technology (CST), 2 (1). pp. 48-58. ISSN 2785-8804. (Published)

Structure Based Virtual Screening Towards The Discovery.pdf
Available under License Creative Commons Attribution.

Download (876kB) | Preview


In this study, mTOR is chosen as the main target for breast cancer treatment. While the existing drugs still pose severe side effects, research on finding new anti-cancer drug should be done continuously. Usnic acid (UA) has been studied for its wide range of biological properties and potential in pharmaceutical research. A structure-based virtual screening approach is applied since it could reduce production time, cost and environmental issues. This study comprises molecular docking simulation, ADMET filtration and drug-likeness prediction. 340 UA derivatives were retrieved from literature and used to build an in-house database. The resulting compounds from docking were then filtered using ADMET prediction which comprises human intestine absorption, aqueous solubility, plasma protein binding, cytochrome P450 2D6 (CYP2D6) and hepatotoxicity parameters to identify the most potent UA derivatives with favourable physicochemical characteristics. After all, the hit compound, 118, was further stimulated in order to forecast its drug-like features. The chalcone-based scaffold of 118 resembled the reported breast cancer compound’s chemical structure strengthening the results obtained from this study. Thus, it is concluded that the structure-based virtual screening was an efficient and effective approach in the discovery of UA derivative, 118, as a potential novel mTOR inhibitor to treat breast cancer.

Item Type: Article
Uncontrolled Keywords: Breast cancer; mTOR, ADMET; Usnic acid; Structure-based virtual screening
Subjects: Q Science > QD Chemistry
R Medicine > RC Internal medicine > RC0254 Neoplasms. Tumors. Oncology (including Cancer)
Faculty/Division: Faculty of Industrial Sciences And Technology
Institute of Postgraduate Studies
Centre for Bioaromatic Research (Bioaromatic Centre)
Depositing User: Mrs Norsaini Abdul Samat
Date Deposited: 04 Jan 2023 08:09
Last Modified: 04 Jan 2023 08:09
Download Statistic: View Download Statistics

Actions (login required)

View Item View Item