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

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 p...

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Main Authors: Wong, Kelvin Khai Voon, Baharudin, Nurul Farina Natasya, Roney, Miah, Mohd Aluwi, Mohd F. F.
Format: Article
Language:English
Published: Penerbit Universiti Malaysia Pahang 2022
Subjects:
QD Chemistry
RC0254 Neoplasms. Tumors. Oncology (including Cancer)
Online Access:http://umpir.ump.edu.my/id/eprint/36597/1/Structure%20Based%20Virtual%20Screening%20Towards%20The%20Discovery.pdf
http://umpir.ump.edu.my/id/eprint/36597/
https://doi.org/10.15282/cst.v2i1.8674
https://doi.org/10.15282/cst.v2i1.8674
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spelling my.ump.umpir.365972023-01-04T08:09:52Z http://umpir.ump.edu.my/id/eprint/36597/ Structure-based virtual screening towards the discovery of usnic acid derivatives as novel mTOR inhibitor to treat breast cancer Wong, Kelvin Khai Voon Baharudin, Nurul Farina Natasya Roney, Miah Mohd Aluwi, Mohd F. F. QD Chemistry RC0254 Neoplasms. Tumors. Oncology (including Cancer) 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. Penerbit Universiti Malaysia Pahang 2022-12 Article PeerReviewed pdf en cc_by_4 http://umpir.ump.edu.my/id/eprint/36597/1/Structure%20Based%20Virtual%20Screening%20Towards%20The%20Discovery.pdf 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 https://doi.org/10.15282/cst.v2i1.8674 https://doi.org/10.15282/cst.v2i1.8674
institution Universiti Malaysia Pahang
building UMP Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaysia Pahang
content_source UMP Institutional Repository
url_provider http://umpir.ump.edu.my/
language English
topic QD Chemistry
RC0254 Neoplasms. Tumors. Oncology (including Cancer)
spellingShingle QD Chemistry
RC0254 Neoplasms. Tumors. Oncology (including Cancer)
Wong, Kelvin Khai Voon
Baharudin, Nurul Farina Natasya
Roney, Miah
Mohd Aluwi, Mohd F. F.
Structure-based virtual screening towards the discovery of usnic acid derivatives as novel mTOR inhibitor to treat breast cancer
description 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.
format Article
author Wong, Kelvin Khai Voon
Baharudin, Nurul Farina Natasya
Roney, Miah
Mohd Aluwi, Mohd F. F.
author_facet Wong, Kelvin Khai Voon
Baharudin, Nurul Farina Natasya
Roney, Miah
Mohd Aluwi, Mohd F. F.
author_sort Wong, Kelvin Khai Voon
title Structure-based virtual screening towards the discovery of usnic acid derivatives as novel mTOR inhibitor to treat breast cancer
title_short Structure-based virtual screening towards the discovery of usnic acid derivatives as novel mTOR inhibitor to treat breast cancer
title_full Structure-based virtual screening towards the discovery of usnic acid derivatives as novel mTOR inhibitor to treat breast cancer
title_fullStr Structure-based virtual screening towards the discovery of usnic acid derivatives as novel mTOR inhibitor to treat breast cancer
title_full_unstemmed Structure-based virtual screening towards the discovery of usnic acid derivatives as novel mTOR inhibitor to treat breast cancer
title_sort structure-based virtual screening towards the discovery of usnic acid derivatives as novel mtor inhibitor to treat breast cancer
publisher Penerbit Universiti Malaysia Pahang
publishDate 2022
url http://umpir.ump.edu.my/id/eprint/36597/1/Structure%20Based%20Virtual%20Screening%20Towards%20The%20Discovery.pdf
http://umpir.ump.edu.my/id/eprint/36597/
https://doi.org/10.15282/cst.v2i1.8674
https://doi.org/10.15282/cst.v2i1.8674
_version_ 1754529731338829824
score 13.211869

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