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Article Dans Une Revue (Article De Synthèse) Biomolecules Année : 2023

Computational Approaches to the Rational Design of Tubulin-Targeting Agents

Résumé

Microtubules are highly dynamic polymers of α,β-tubulin dimers which play an essential role in numerous cellular processes such as cell proliferation and intracellular transport, making them an attractive target for cancer and neurodegeneration research. To date, a large number of known tubulin binders were derived from natural products, while only one was developed by rational structure-based drug design. Several of these tubulin binders show promising in vitro profiles while presenting unacceptable off-target effects when tested in patients. Therefore, there is a continuing demand for the discovery of safer and more efficient tubulin-targeting agents. Since tubulin structural data is readily available, the employment of computer-aided design techniques can be a key element to focus on the relevant chemical space and guide the design process. Due to the high diversity and quantity of structural data available, we compiled here a guide to the accessible tubulin-ligand structures. Furthermore, we review different ligand and structure-based methods recently used for the successful selection and design of new tubulin-targeting agents.
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Dates et versions

hal-04244007 , version 1 (16-10-2023)

Identifiants

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Helena Pérez-Peña, Anne-Catherine Abel, Maxim Shevelev, Andrea Prota, Stefano Pieraccini, et al.. Computational Approaches to the Rational Design of Tubulin-Targeting Agents. Biomolecules, 2023, 13 (2), pp.285. ⟨10.3390/biom13020285⟩. ⟨hal-04244007⟩
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