Artículo
Collection of alkenylcoumarin derivatives as Taq DNA polymerase inhibitors: SAR and in silico simulations
Bruna Haupt, Ezequiel Fabricio
; Garro, Hugo Alejandro
; Gutierrez, Lucas Joel
; Pungitore, Carlos Rodolfo
Fecha de publicación:
05/2018
Editorial:
Birkhauser Boston Inc
Revista:
Medicinal Chemistry Research
ISSN:
1054-2523
e-ISSN:
1554-8120
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
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.
Palabras clave:
ANTITUMORAL
,
COUMARIN
,
DNA POLYMERASE
,
NATURAL PRODUCTS
,
SAR
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Articulos(IMIBIO-SL)
Articulos de INST. MULTIDICIPLINARIO DE INV. BIO. DE SAN LUIS
Articulos de INST. MULTIDICIPLINARIO DE INV. BIO. DE SAN LUIS
Articulos(INTEQUI)
Articulos de INST. DE INVEST. EN TECNOLOGIA QUIMICA
Articulos de INST. DE INVEST. EN TECNOLOGIA QUIMICA
Citación
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
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