Molecular dynamics simulations for the structure-based drug design: targeting small-GTPases proteins DOI
Angela Parise,

Sofia Cresca,

Alessandra Magistrato

et al.

Expert Opinion on Drug Discovery, Journal Year: 2024, Volume and Issue: 19(10), P. 1259 - 1279

Published: Aug. 6, 2024

Molecular Dynamics (MD) simulations can support mechanism-based drug design. Indeed, MD by capturing biomolecule motions at finite temperatures reveal hidden binding sites, accurately predict drug-binding poses, and estimate the thermodynamics kinetics, crucial information for discovery campaigns. Small-Guanosine Triphosphate Phosphohydrolases (GTPases) regulate a cascade of signaling events, that affect most cellular processes. Their deregulation is linked to several diseases, making them appealing targets. The broad roles small-GTPases in processes recent approval covalent KRas inhibitor as an anticancer agent renewed interest targeting small-GTPase with small molecules.

Language: Английский

Molecular dynamics simulations for the structure-based drug design: targeting small-GTPases proteins DOI
Angela Parise,

Sofia Cresca,

Alessandra Magistrato

et al.

Expert Opinion on Drug Discovery, Journal Year: 2024, Volume and Issue: 19(10), P. 1259 - 1279

Published: Aug. 6, 2024

Molecular Dynamics (MD) simulations can support mechanism-based drug design. Indeed, MD by capturing biomolecule motions at finite temperatures reveal hidden binding sites, accurately predict drug-binding poses, and estimate the thermodynamics kinetics, crucial information for discovery campaigns. Small-Guanosine Triphosphate Phosphohydrolases (GTPases) regulate a cascade of signaling events, that affect most cellular processes. Their deregulation is linked to several diseases, making them appealing targets. The broad roles small-GTPases in processes recent approval covalent KRas inhibitor as an anticancer agent renewed interest targeting small-GTPase with small molecules.

Language: Английский

Citations

4