INVESTIGADORES
GARRO Hugo Alejandro
artículos
Título:
COLLECTION OF ALKENYLCOUMARIN DERIVATIVES AS INHIBITORS OF TAQ DNA POLYMERASE. SAR AND IN SILICO SIMULATIONS.
Autor/es:
E. F. BRUNA-HAUPT; H. A. GARRO; L.J. GUTIÉRREZ; C. R. PUNGITORE
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.
