Structure-Based Optimization of Carbendazim-Derived Tubulin Polymerization Inhibitors through Alchemical Free Energy Calculations

Carbendazim derivatives, commonly used as antiparasitic drugs, have shown potential as anticancer agents due to their ability to induce cell cycle arrest and apoptosis in human cancer cells by inhibiting tubulin polymerization. Crystallographic structures of α/β-tubulin multimers complexed with noco...

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Veröffentlicht in:	Journal of chemical information and modeling 2023-11, Vol.63 (22), p.7228-7238
Hauptverfasser:	Cano-González, Lucia, Espinosa-Mendoza, Johan D, Matadamas-Martínez, Félix, Romero-Velásquez, Ariana, Flores-Ramos, Miguel, Colorado-Pablo, Luis Fernando, Cerbón-Cervantes, Marco Antonio, Castillo, Rafael, González-Sánchez, Ignacio, Yépez-Mulia, Lilián, Hernández-Campos, Alicia, Aguayo-Ortiz, Rodrigo
Format:	Artikel
Sprache:	eng
Schlagworte:	Anticancer properties Antineoplastic Agents - chemistry Antineoplastic Agents - pharmacology Antiproliferatives Apoptosis Binding sites Cancer Cell cycle Cell Proliferation Colchicine Crystal structure Crystallography Drug Screening Assays, Antitumor Free energy Humans Mathematical analysis Molecular Docking Simulation Molecular dynamics Molecular Structure Nocodazole - pharmacology Optimization Polymerization Structure-Activity Relationship Substitutes Tubulin - metabolism Tubulin Modulators - chemistry
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