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Design, synthesis, structural characterization, cytotoxicity and computational studies of Usnic acid derivative as potential anti-breast cancer agent against MCF7 and T47D cell lines

Development of novel inhibitors is necessary to counteract the rising prevalence of breast cancer (BC) in women in recent years, as evidenced by the side-effect profiles of a few clinically approved inhibitors. In this study, the usnic acid derivative (UA1) was synthesized due to the effectiveness o...

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Main Authors: Roney, Miah, Wong, Kelvin Khai Voon, Uddin, Md. Nazim, Rullah, Kamal, Septama, Abdi Wira, Antika, Lucia Dwi, Mohd Fadhlizil Fasihi, Mohd Aluwi
Format: Article
Language:English
Published: Elsevier Ltd 2025
Subjects:
HD Industries. Land use. Labor
T Technology (General)
Online Access:http://umpir.ump.edu.my/id/eprint/43154/1/Design%2C%20synthesis%2C%20structural%20characterization%2C%20cytotoxicity%20and%20computational%20studies%20of%20Usnic%20acid%20derivative%20as%20potential%20anti-breast%20cancer%20agent%20against%20MCF7%20and%20T47D%20cell%20lines.pdf
http://umpir.ump.edu.my/id/eprint/43154/
https://doi.org/10.1016/j.compbiolchem.2024.108303
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spelling my.ump.umpir.431542024-12-31T02:43:28Z http://umpir.ump.edu.my/id/eprint/43154/ Design, synthesis, structural characterization, cytotoxicity and computational studies of Usnic acid derivative as potential anti-breast cancer agent against MCF7 and T47D cell lines Roney, Miah Wong, Kelvin Khai Voon Uddin, Md. Nazim Rullah, Kamal Septama, Abdi Wira Antika, Lucia Dwi Mohd Fadhlizil Fasihi, Mohd Aluwi HD Industries. Land use. Labor T Technology (General) Development of novel inhibitors is necessary to counteract the rising prevalence of breast cancer (BC) in women in recent years, as evidenced by the side-effect profiles of a few clinically approved inhibitors. In this study, the usnic acid derivative (UA1) was synthesized due to the effectiveness of usnic acid (UA) against BC cell line. Furthermore, the structure of synthesized compound was determined using FT-IR, 1H NMR, 13C NMR, HSQC, and HMBC spectroscopic techniques. The anticancer potential of UA1 was assessed using the MTT assay on two different cell lines of BC including MCF7 and T47D. To ascertain the binding affinity and stability of the docking complex, further procedures included the in silico molecular docking, molecular dynamic simulation, principal component analysis, and binding free energy experiments. The cytotoxicity results show that the UA1 exhibits strong antitumor activities and comparable effects against BC cell lines with the IC50 values of 9.21 µM for MCF7 cell and 14.8 µM for T47D cell, respectively, where the positive control cisplatin showed the IC50 values of 8.95 µM for MCF7 cell and 10.9 µM for T47D cell. Additionally, the molecular docking results of UA1 showed that it interacts strongly into the active site of target protein. Molecular dynamics simulation results also revealed that the docking complex was formed stability with the RMSD and RMSF values of 0.50 nm and 0.19 nm, respectively. According to the PCA analysis, the target protein displays good conformational space behaviour when bound with UA1. Furthermore, the UA1 showed the free binding energy value of −18.52 kcal/mol with the target protein, which indicating that UA1 may prevent BC. Elsevier Ltd 2025 Article PeerReviewed pdf en http://umpir.ump.edu.my/id/eprint/43154/1/Design%2C%20synthesis%2C%20structural%20characterization%2C%20cytotoxicity%20and%20computational%20studies%20of%20Usnic%20acid%20derivative%20as%20potential%20anti-breast%20cancer%20agent%20against%20MCF7%20and%20T47D%20cell%20lines.pdf Roney, Miah and Wong, Kelvin Khai Voon and Uddin, Md. Nazim and Rullah, Kamal and Septama, Abdi Wira and Antika, Lucia Dwi and Mohd Fadhlizil Fasihi, Mohd Aluwi (2025) Design, synthesis, structural characterization, cytotoxicity and computational studies of Usnic acid derivative as potential anti-breast cancer agent against MCF7 and T47D cell lines. Computational Biology and Chemistry, 115 (108303). pp. 1-16. ISSN 1476-9271. (Published) https://doi.org/10.1016/j.compbiolchem.2024.108303 10.1016/j.compbiolchem.2024.108303
institution Universiti Malaysia Pahang Al-Sultan Abdullah
building UMPSA Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaysia Pahang Al-Sultan Abdullah
content_source UMPSA Institutional Repository
url_provider http://umpir.ump.edu.my/
language English
topic HD Industries. Land use. Labor
T Technology (General)
spellingShingle HD Industries. Land use. Labor
T Technology (General)
Roney, Miah
Wong, Kelvin Khai Voon
Uddin, Md. Nazim
Rullah, Kamal
Septama, Abdi Wira
Antika, Lucia Dwi
Mohd Fadhlizil Fasihi, Mohd Aluwi
Design, synthesis, structural characterization, cytotoxicity and computational studies of Usnic acid derivative as potential anti-breast cancer agent against MCF7 and T47D cell lines
description Development of novel inhibitors is necessary to counteract the rising prevalence of breast cancer (BC) in women in recent years, as evidenced by the side-effect profiles of a few clinically approved inhibitors. In this study, the usnic acid derivative (UA1) was synthesized due to the effectiveness of usnic acid (UA) against BC cell line. Furthermore, the structure of synthesized compound was determined using FT-IR, 1H NMR, 13C NMR, HSQC, and HMBC spectroscopic techniques. The anticancer potential of UA1 was assessed using the MTT assay on two different cell lines of BC including MCF7 and T47D. To ascertain the binding affinity and stability of the docking complex, further procedures included the in silico molecular docking, molecular dynamic simulation, principal component analysis, and binding free energy experiments. The cytotoxicity results show that the UA1 exhibits strong antitumor activities and comparable effects against BC cell lines with the IC50 values of 9.21 µM for MCF7 cell and 14.8 µM for T47D cell, respectively, where the positive control cisplatin showed the IC50 values of 8.95 µM for MCF7 cell and 10.9 µM for T47D cell. Additionally, the molecular docking results of UA1 showed that it interacts strongly into the active site of target protein. Molecular dynamics simulation results also revealed that the docking complex was formed stability with the RMSD and RMSF values of 0.50 nm and 0.19 nm, respectively. According to the PCA analysis, the target protein displays good conformational space behaviour when bound with UA1. Furthermore, the UA1 showed the free binding energy value of −18.52 kcal/mol with the target protein, which indicating that UA1 may prevent BC.
format Article
author Roney, Miah
Wong, Kelvin Khai Voon
Uddin, Md. Nazim
Rullah, Kamal
Septama, Abdi Wira
Antika, Lucia Dwi
Mohd Fadhlizil Fasihi, Mohd Aluwi
author_facet Roney, Miah
Wong, Kelvin Khai Voon
Uddin, Md. Nazim
Rullah, Kamal
Septama, Abdi Wira
Antika, Lucia Dwi
Mohd Fadhlizil Fasihi, Mohd Aluwi
author_sort Roney, Miah
title Design, synthesis, structural characterization, cytotoxicity and computational studies of Usnic acid derivative as potential anti-breast cancer agent against MCF7 and T47D cell lines
title_short Design, synthesis, structural characterization, cytotoxicity and computational studies of Usnic acid derivative as potential anti-breast cancer agent against MCF7 and T47D cell lines
title_full Design, synthesis, structural characterization, cytotoxicity and computational studies of Usnic acid derivative as potential anti-breast cancer agent against MCF7 and T47D cell lines
title_fullStr Design, synthesis, structural characterization, cytotoxicity and computational studies of Usnic acid derivative as potential anti-breast cancer agent against MCF7 and T47D cell lines
title_full_unstemmed Design, synthesis, structural characterization, cytotoxicity and computational studies of Usnic acid derivative as potential anti-breast cancer agent against MCF7 and T47D cell lines
title_sort design, synthesis, structural characterization, cytotoxicity and computational studies of usnic acid derivative as potential anti-breast cancer agent against mcf7 and t47d cell lines
publisher Elsevier Ltd
publishDate 2025
url http://umpir.ump.edu.my/id/eprint/43154/1/Design%2C%20synthesis%2C%20structural%20characterization%2C%20cytotoxicity%20and%20computational%20studies%20of%20Usnic%20acid%20derivative%20as%20potential%20anti-breast%20cancer%20agent%20against%20MCF7%20and%20T47D%20cell%20lines.pdf
http://umpir.ump.edu.my/id/eprint/43154/
https://doi.org/10.1016/j.compbiolchem.2024.108303
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score 13.235362

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