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Computational screening of FDA-approved hepatitis c drugs for inhibition of VEGFR2 in liver cancer

Liver cancer (LC) is one of the most common tumours and the leading cause of cancer-related death globally. Amidst the problems associated with existing treatments, such as hepatotoxicity, recurrence, drug resistance, and other adverse effects, researchers are under pressure to find alternatives. To...

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Main Authors: Roney, Miah, Issahaku, Abdul Rashid, Tufail, Nasir, Wilhelm, Anke, Mohd Fadhlizil Fasihi, Mohd Aluwi
Format: Article
Language:English
Published: Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim 2024
Subjects:
HD Industries. Land use. Labor
Online Access:http://umpir.ump.edu.my/id/eprint/43151/1/Computational%20Screening%20of%20FDA-Approved%20Hepatitis%20C.pdf
http://umpir.ump.edu.my/id/eprint/43151/
https://doi.org/10.1002/slct.202402683
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spelling my.ump.umpir.431512024-12-15T12:56:04Z http://umpir.ump.edu.my/id/eprint/43151/ Computational screening of FDA-approved hepatitis c drugs for inhibition of VEGFR2 in liver cancer Roney, Miah Issahaku, Abdul Rashid Tufail, Nasir Wilhelm, Anke Mohd Fadhlizil Fasihi, Mohd Aluwi HD Industries. Land use. Labor Liver cancer (LC) is one of the most common tumours and the leading cause of cancer-related death globally. Amidst the problems associated with existing treatments, such as hepatotoxicity, recurrence, drug resistance, and other adverse effects, researchers are under pressure to find alternatives. Towards a comprehensive rationalisation of the search for new anti-LC drugs among approved ones, we employed an in-silico approach to accelerate the selection of the most efficacious LC drugs. The FDA-approved hepatitis C virus (HCV) drugs were docked with the LC protein using the AutoDock Vina software. Compared to the control compound, two FDA-approved HCV drugs (DB09102 and DB09027) were selected based on their binding energies and interactions with the target protein, which showed comparable binding energies. Furthermore, these compounds were then subjected to molecular dynamic simulation, principle component analysis, and MMGBSA using the AMBER20 software, and the results showed stable complexes compared to the control complex. All things considered, this study will help the scientific community and society find a novel drug to treat LC. Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim 2024 Article PeerReviewed pdf en http://umpir.ump.edu.my/id/eprint/43151/1/Computational%20Screening%20of%20FDA-Approved%20Hepatitis%20C.pdf Roney, Miah and Issahaku, Abdul Rashid and Tufail, Nasir and Wilhelm, Anke and Mohd Fadhlizil Fasihi, Mohd Aluwi (2024) Computational screening of FDA-approved hepatitis c drugs for inhibition of VEGFR2 in liver cancer. ChemistrySelect, 9 (e202402683). pp. 1-18. ISSN 2365-6549. (Published) https://doi.org/10.1002/slct.202402683 10.1002/slct.202402683
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
spellingShingle HD Industries. Land use. Labor
Roney, Miah
Issahaku, Abdul Rashid
Tufail, Nasir
Wilhelm, Anke
Mohd Fadhlizil Fasihi, Mohd Aluwi
Computational screening of FDA-approved hepatitis c drugs for inhibition of VEGFR2 in liver cancer
description Liver cancer (LC) is one of the most common tumours and the leading cause of cancer-related death globally. Amidst the problems associated with existing treatments, such as hepatotoxicity, recurrence, drug resistance, and other adverse effects, researchers are under pressure to find alternatives. Towards a comprehensive rationalisation of the search for new anti-LC drugs among approved ones, we employed an in-silico approach to accelerate the selection of the most efficacious LC drugs. The FDA-approved hepatitis C virus (HCV) drugs were docked with the LC protein using the AutoDock Vina software. Compared to the control compound, two FDA-approved HCV drugs (DB09102 and DB09027) were selected based on their binding energies and interactions with the target protein, which showed comparable binding energies. Furthermore, these compounds were then subjected to molecular dynamic simulation, principle component analysis, and MMGBSA using the AMBER20 software, and the results showed stable complexes compared to the control complex. All things considered, this study will help the scientific community and society find a novel drug to treat LC.
format Article
author Roney, Miah
Issahaku, Abdul Rashid
Tufail, Nasir
Wilhelm, Anke
Mohd Fadhlizil Fasihi, Mohd Aluwi
author_facet Roney, Miah
Issahaku, Abdul Rashid
Tufail, Nasir
Wilhelm, Anke
Mohd Fadhlizil Fasihi, Mohd Aluwi
author_sort Roney, Miah
title Computational screening of FDA-approved hepatitis c drugs for inhibition of VEGFR2 in liver cancer
title_short Computational screening of FDA-approved hepatitis c drugs for inhibition of VEGFR2 in liver cancer
title_full Computational screening of FDA-approved hepatitis c drugs for inhibition of VEGFR2 in liver cancer
title_fullStr Computational screening of FDA-approved hepatitis c drugs for inhibition of VEGFR2 in liver cancer
title_full_unstemmed Computational screening of FDA-approved hepatitis c drugs for inhibition of VEGFR2 in liver cancer
title_sort computational screening of fda-approved hepatitis c drugs for inhibition of vegfr2 in liver cancer
publisher Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
publishDate 2024
url http://umpir.ump.edu.my/id/eprint/43151/1/Computational%20Screening%20of%20FDA-Approved%20Hepatitis%20C.pdf
http://umpir.ump.edu.my/id/eprint/43151/
https://doi.org/10.1002/slct.202402683
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score 13.235362

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