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...
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
2024
|
| Subjects: | |
| Online Access: | http://umpir.ump.edu.my/id/eprint/43151/1/Computational%20Screening%20of%20FDA-Approved%20Hepatitis%20C.pdf |
| _version_ | 1824451674400358400 |
|---|---|
| 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 |
| collection | UMP |
| 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. |
| first_indexed | 2025-02-19T02:38:23Z |
| format | Article |
| id | UMPir43151 |
| institution | Universiti Malaysia Pahang |
| language | English |
| last_indexed | 2025-02-19T02:38:23Z |
| publishDate | 2024 |
| publisher | Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim |
| record_format | dspace |
| spelling | UMPir431512024-12-15T12:56:04Z 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 |
| 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 |
| title | 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_short | 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 |
| topic | HD Industries. Land use. Labor |
| url | http://umpir.ump.edu.my/id/eprint/43151/1/Computational%20Screening%20of%20FDA-Approved%20Hepatitis%20C.pdf |
| work_keys_str_mv | AT roneymiah computationalscreeningoffdaapprovedhepatitiscdrugsforinhibitionofvegfr2inlivercancer AT issahakuabdulrashid computationalscreeningoffdaapprovedhepatitiscdrugsforinhibitionofvegfr2inlivercancer AT tufailnasir computationalscreeningoffdaapprovedhepatitiscdrugsforinhibitionofvegfr2inlivercancer AT wilhelmanke computationalscreeningoffdaapprovedhepatitiscdrugsforinhibitionofvegfr2inlivercancer AT mohdfadhlizilfasihimohdaluwi computationalscreeningoffdaapprovedhepatitiscdrugsforinhibitionofvegfr2inlivercancer |