INTEQUI 20941
INSTITUTO DE INVESTIGACIONES EN TECNOLOGIA QUIMICA
Unidad Ejecutora - UE
artículos
Título:
Collection of alkenylcoumarin derivatives as Taq DNA polymerase inhibitors: SAR and in silico simulations
Autor/es:
GUTIÉRREZ, LUCAS; PUNGITORE, CARLOS R.; BRUNA-HAUPT, EZEQUIEL; GARRO, HUGO A.
Revista:
MEDICINAL CHEMISTRY RESEARCH
Editorial:
BIRKHAUSER BOSTON INC
Referencias:
Año: 2018 vol. 27 p. 1432 - 1442
ISSN:
1054-2523
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.
