Target Bioconjugation of Protein Through Chemical, Molecular Dynamics, and Artificial Intelligence Approaches
Covalent modification of proteins at specific, predetermined sites is essential for advancing biological and biopharmaceutical applications. Site-selective labeling techniques for protein modification allow us to effectively track biological function, intracellular dynamics, and localization. Despit...
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| Format: | Article |
| Language: | English |
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MDPI AG
2024-12-01
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| Series: | Metabolites |
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| Online Access: | https://www.mdpi.com/2218-1989/14/12/668 |
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| author | Sk Jahir Abbas Sabina Yesmin Sandeepa K. Vittala Nayim Sepay Fangfang Xia Sk Imran Ali Wei-Chun Chang Yao-Ching Hung Wen-Lung Ma |
| author_facet | Sk Jahir Abbas Sabina Yesmin Sandeepa K. Vittala Nayim Sepay Fangfang Xia Sk Imran Ali Wei-Chun Chang Yao-Ching Hung Wen-Lung Ma |
| author_sort | Sk Jahir Abbas |
| collection | DOAJ |
| description | Covalent modification of proteins at specific, predetermined sites is essential for advancing biological and biopharmaceutical applications. Site-selective labeling techniques for protein modification allow us to effectively track biological function, intracellular dynamics, and localization. Despite numerous reports on modifying target proteins with functional chemical probes, unique organic reactions that achieve site-selective integration without compromising native functional properties remain a significant challenge. In this review, we delve into site-selective protein modification using synthetic probes, highlighting both chemical and computational methodologies for chemo- and regioselective modifications of naturally occurring amino acids, as well as proximity-driven protein-selective chemical modifications. We also underline recent traceless affinity labeling strategies that involve exchange/cleavage reactions and catalyst tethering modifications. The rapid development of computational infrastructure and methods has made the bioconjugation of proteins more accessible, enabling precise predictions of structural changes due to protein modifications. Hence, we discuss bioconjugational computational approaches, including molecular dynamics and artificial intelligence, underscoring their potential applications in enhancing our understanding of cellular biology and addressing current challenges in the field. |
| format | Article |
| id | doaj-art-f0b7e5d7b52e4b1cac7784d2f32e29db |
| institution | Kabale University |
| issn | 2218-1989 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Metabolites |
| spelling | doaj-art-f0b7e5d7b52e4b1cac7784d2f32e29db2024-12-27T14:39:31ZengMDPI AGMetabolites2218-19892024-12-01141266810.3390/metabo14120668Target Bioconjugation of Protein Through Chemical, Molecular Dynamics, and Artificial Intelligence ApproachesSk Jahir Abbas0Sabina Yesmin1Sandeepa K. Vittala2Nayim Sepay3Fangfang Xia4Sk Imran Ali5Wei-Chun Chang6Yao-Ching Hung7Wen-Lung Ma8Graduate Institute of Biomedical Sciences, China Medical University, Taichung 40402, TaiwanInstitute of Chemistry, Academia Sinica, Taipei 115201, TaiwanLeiden Institute of Chemistry, Leiden University, 2300 RA Leiden, The NetherlandsDepartment of Chemistry, Lady Brabourne College, Kolkata 700017, IndiaDepartment of Epigenetics and Molecular Carcinogenesis, University of Texas MD Anderson Cancer Centre, Houston, TX 77030, USADepartment of Chemistry, University of Kalyani, Kalyani 741235, IndiaPh.D. Program for Health Science and Industry, China Medical University, Taichung 40402, TaiwanDepartment of Obstetrics and Gynecology, Asia University Hospital, Taichung 41354, TaiwanGraduate Institute of Biomedical Sciences, China Medical University, Taichung 40402, TaiwanCovalent modification of proteins at specific, predetermined sites is essential for advancing biological and biopharmaceutical applications. Site-selective labeling techniques for protein modification allow us to effectively track biological function, intracellular dynamics, and localization. Despite numerous reports on modifying target proteins with functional chemical probes, unique organic reactions that achieve site-selective integration without compromising native functional properties remain a significant challenge. In this review, we delve into site-selective protein modification using synthetic probes, highlighting both chemical and computational methodologies for chemo- and regioselective modifications of naturally occurring amino acids, as well as proximity-driven protein-selective chemical modifications. We also underline recent traceless affinity labeling strategies that involve exchange/cleavage reactions and catalyst tethering modifications. The rapid development of computational infrastructure and methods has made the bioconjugation of proteins more accessible, enabling precise predictions of structural changes due to protein modifications. Hence, we discuss bioconjugational computational approaches, including molecular dynamics and artificial intelligence, underscoring their potential applications in enhancing our understanding of cellular biology and addressing current challenges in the field.https://www.mdpi.com/2218-1989/14/12/668bioconjugationprotein modificationcomputational method |
| spellingShingle | Sk Jahir Abbas Sabina Yesmin Sandeepa K. Vittala Nayim Sepay Fangfang Xia Sk Imran Ali Wei-Chun Chang Yao-Ching Hung Wen-Lung Ma Target Bioconjugation of Protein Through Chemical, Molecular Dynamics, and Artificial Intelligence Approaches Metabolites bioconjugation protein modification computational method |
| title | Target Bioconjugation of Protein Through Chemical, Molecular Dynamics, and Artificial Intelligence Approaches |
| title_full | Target Bioconjugation of Protein Through Chemical, Molecular Dynamics, and Artificial Intelligence Approaches |
| title_fullStr | Target Bioconjugation of Protein Through Chemical, Molecular Dynamics, and Artificial Intelligence Approaches |
| title_full_unstemmed | Target Bioconjugation of Protein Through Chemical, Molecular Dynamics, and Artificial Intelligence Approaches |
| title_short | Target Bioconjugation of Protein Through Chemical, Molecular Dynamics, and Artificial Intelligence Approaches |
| title_sort | target bioconjugation of protein through chemical molecular dynamics and artificial intelligence approaches |
| topic | bioconjugation protein modification computational method |
| url | https://www.mdpi.com/2218-1989/14/12/668 |
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