info:eu-repo/semantics/article
Collection of alkenylcoumarin derivatives as Taq DNA polymerase inhibitors: SAR and in silico simulations
Fecha
2018-05Registro en:
Bruna Haupt, Ezequiel Fabricio; Garro, Hugo Alejandro; Gutierrez, Lucas Joel; Pungitore, Carlos Rodolfo; Collection of alkenylcoumarin derivatives as Taq DNA polymerase inhibitors: SAR and in silico simulations; Birkhauser Boston Inc; Medicinal Chemistry Research; 27; 5; 5-2018; 1432-1442
1054-2523
1554-8120
CONICET Digital
CONICET
Autor
Bruna Haupt, Ezequiel Fabricio
Garro, Hugo Alejandro
Gutierrez, Lucas Joel
Pungitore, Carlos Rodolfo
Resumen
Using a feasible method, we generated a small focused library of structurally related alkenylcoumarins. These compounds were evaluated as potential antitumoral agents against Taq DNA polymerase. 6-(pent-4-enyloxy)-coumarin (7) IC50 = 48.33 ± 2.85 μM was defined as a small molecule able to disturb DNA replication. Docking and Molecular Dynamic Simulations suggest an active-site binding. Structure/activity relationship was reasonably established. Compound 7 represents a potential structure for further studies in the development of new anti-cancer DNA/polymerase binding agents.