In-silico analysis of potential phytochemicals targeting mitogen activating protein kinase-14 (MAPK14) gene in colorectal cancer
Abstract A significant percentage of colorectal cancer (CRC) diagnoses are associated with overexpression of the MAPK14 gene MAPK14 gene or p38 MAPK. It is overexpressed in most cases of colorectal cancer (CRC) and is an important factor for tumor development. CRC is among the most common causes of...
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Nature Portfolio
2025-07-01
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| Online Access: | https://doi.org/10.1038/s41598-025-05807-2 |
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| author | Meerab Khalid Rana Muhammad Mateen Mohsin Javed Muhammad Ali Mohammed Arif Nadeem Saqab Rukhsana Parveen Ahmed Asimov Safura Bibi Ali Bahadur Shahid Iqbal Sajid Mahmood Salah Knani Abeer Ahmed Alghamdi Randa A. Althobiti Lamiaa Galal Amin |
| author_facet | Meerab Khalid Rana Muhammad Mateen Mohsin Javed Muhammad Ali Mohammed Arif Nadeem Saqab Rukhsana Parveen Ahmed Asimov Safura Bibi Ali Bahadur Shahid Iqbal Sajid Mahmood Salah Knani Abeer Ahmed Alghamdi Randa A. Althobiti Lamiaa Galal Amin |
| author_sort | Meerab Khalid |
| collection | DOAJ |
| description | Abstract A significant percentage of colorectal cancer (CRC) diagnoses are associated with overexpression of the MAPK14 gene MAPK14 gene or p38 MAPK. It is overexpressed in most cases of colorectal cancer (CRC) and is an important factor for tumor development. CRC is among the most common causes of cancer-related deaths globally It is potent to target this gene for therapeutic intervention because it is important for tumor immune evasion, cell proliferation, survival, and resistance to therapy. By developing treatment techniques that target MAPK14 is a promising approach. In this study, we employed in silico methods to evaluate the potential of phytochemicals as inhibitors of MAPK14, which is overexpressed in CRC. We also included Fruquintinib, an FDA-approved anticancer drug, as a reference compound for molecular docking with MAPK14. Compounds meeting acceptable ADMET profiles were further analyzed using molecular docking, DFT, and MD simulations to identify potential MAPK14 inhibitors. Compound 1 (CID: 44586092) was discovered in our investigation to be a potential therapy for CRC associated with MAPK14. |
| format | Article |
| id | doaj-art-eabb302945cc4d028a2c3c02ab10b8d7 |
| institution | DOAJ |
| issn | 2045-2322 |
| language | English |
| publishDate | 2025-07-01 |
| publisher | Nature Portfolio |
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| series | Scientific Reports |
| spelling | doaj-art-eabb302945cc4d028a2c3c02ab10b8d72025-08-20T03:03:33ZengNature PortfolioScientific Reports2045-23222025-07-0115111710.1038/s41598-025-05807-2In-silico analysis of potential phytochemicals targeting mitogen activating protein kinase-14 (MAPK14) gene in colorectal cancerMeerab Khalid0Rana Muhammad Mateen1Mohsin Javed2Muhammad Ali3Mohammed Arif Nadeem Saqab4Rukhsana Parveen5Ahmed Asimov6Safura Bibi7Ali Bahadur8Shahid Iqbal9Sajid Mahmood10Salah Knani11Abeer Ahmed Alghamdi12Randa A. Althobiti13Lamiaa Galal Amin14Department of Life Sciences, School of Science, University of Management and Technology (UMT)Department of Life Sciences, School of Science, University of Management and Technology (UMT)Department of Chemistry, School of Science, University of Management and TechnologyDepartment of Life Sciences, School of Science, University of Management and Technology (UMT)Department of Chemistry, School of Science, University of Management and TechnologyCentre for Applied Molecular Biology, University of the PunjabComposite Materials Scientific Research Center of Azerbaijan, State University of EconomicsDepartment of Botany, University of AgricultureNanomaterials Research Center, Department of Chemistry, College of Science, Mathematics, and Technology, Wenzhou-Kean UniversityNottingham Ningbo China Beacons of Excellence Research and Innovation Institute, University of Nottingham Ningbo ChinaLow Dimensional Materials Research Center, Khazar UniversityCenter for Scientific Research and Entrepreneurship, Northern Border UniversityDepartment of Physics, College of Science, Princess Nourah bint Abdulrahman UniversityDepartment of Chemistry, College of Science, University of BishaDepartment of Physics, College of Science, Northern Border UniversityAbstract A significant percentage of colorectal cancer (CRC) diagnoses are associated with overexpression of the MAPK14 gene MAPK14 gene or p38 MAPK. It is overexpressed in most cases of colorectal cancer (CRC) and is an important factor for tumor development. CRC is among the most common causes of cancer-related deaths globally It is potent to target this gene for therapeutic intervention because it is important for tumor immune evasion, cell proliferation, survival, and resistance to therapy. By developing treatment techniques that target MAPK14 is a promising approach. In this study, we employed in silico methods to evaluate the potential of phytochemicals as inhibitors of MAPK14, which is overexpressed in CRC. We also included Fruquintinib, an FDA-approved anticancer drug, as a reference compound for molecular docking with MAPK14. Compounds meeting acceptable ADMET profiles were further analyzed using molecular docking, DFT, and MD simulations to identify potential MAPK14 inhibitors. Compound 1 (CID: 44586092) was discovered in our investigation to be a potential therapy for CRC associated with MAPK14.https://doi.org/10.1038/s41598-025-05807-2In silicoMAPK14CRC (CRC)FruquintinibDFTMD |
| spellingShingle | Meerab Khalid Rana Muhammad Mateen Mohsin Javed Muhammad Ali Mohammed Arif Nadeem Saqab Rukhsana Parveen Ahmed Asimov Safura Bibi Ali Bahadur Shahid Iqbal Sajid Mahmood Salah Knani Abeer Ahmed Alghamdi Randa A. Althobiti Lamiaa Galal Amin In-silico analysis of potential phytochemicals targeting mitogen activating protein kinase-14 (MAPK14) gene in colorectal cancer Scientific Reports In silico MAPK14 CRC (CRC) Fruquintinib DFT MD |
| title | In-silico analysis of potential phytochemicals targeting mitogen activating protein kinase-14 (MAPK14) gene in colorectal cancer |
| title_full | In-silico analysis of potential phytochemicals targeting mitogen activating protein kinase-14 (MAPK14) gene in colorectal cancer |
| title_fullStr | In-silico analysis of potential phytochemicals targeting mitogen activating protein kinase-14 (MAPK14) gene in colorectal cancer |
| title_full_unstemmed | In-silico analysis of potential phytochemicals targeting mitogen activating protein kinase-14 (MAPK14) gene in colorectal cancer |
| title_short | In-silico analysis of potential phytochemicals targeting mitogen activating protein kinase-14 (MAPK14) gene in colorectal cancer |
| title_sort | in silico analysis of potential phytochemicals targeting mitogen activating protein kinase 14 mapk14 gene in colorectal cancer |
| topic | In silico MAPK14 CRC (CRC) Fruquintinib DFT MD |
| url | https://doi.org/10.1038/s41598-025-05807-2 |
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