DNA Binders: 2. Molecular Recognition of DNA by 2,3,6,7-tetrahydro-1Hpyrrolo[1,2-a]indole-1,8(5H)-dione bis(4,5-dihydro-1H-imidazol-2-ylhydrazone) as a Prototype of “Two-Armed” Intercalating Agents

Roberto      Dallocchio; Alessandro      Dessi; Vanna      Sanna; Nicolino      Pala; Ilaria      Campesi; Giuseppe      Paglietti; Mario      Sechi

Abstract

The ability of the docking program AutoDock in studying the binding of small molecules to DNA is examined. Herein, we report molecular dynamic studies with the relaxed complex method applied to DNA, and viscosimetric titration results, performed to investigate a possible DNA-binding mode of a model compound of the previously reported “two armed” class of binders.

Keywords: DNA binders, Intercalation, Molecular dynamic, Relaxed complex method, Viscosimetry, Two-armed derivatives, 2,3,6,7-Tetrahydro-1H-pyrrolo[1,2-a]indole-1, 8(5H)-dione bis(4,5-dihydro-1H-imidazol-2-yl-hydrazone)

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Letters in Drug Design & Discovery

Title: DNA Binders: 2. Molecular Recognition of DNA by 2,3,6,7-tetrahydro-1Hpyrrolo[1,2-a]indole-1,8(5H)-dione bis(4,5-dihydro-1H-imidazol-2-ylhydrazone) as a Prototype of “Two-Armed” Intercalating Agents

Volume: 6 Issue: 4

Author(s): Roberto Dallocchio, Alessandro Dessi, Vanna Sanna, Nicolino Pala, Ilaria Campesi, Giuseppe Paglietti and Mario Sechi

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Abstract: The ability of the docking program AutoDock in studying the binding of small molecules to DNA is examined. Herein, we report molecular dynamic studies with the relaxed complex method applied to DNA, and viscosimetric titration results, performed to investigate a possible DNA-binding mode of a model compound of the previously reported “two armed” class of binders.

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Dallocchio Roberto, Dessi Alessandro, Sanna Vanna, Pala Nicolino, Campesi Ilaria, Paglietti Giuseppe and Sechi Mario, DNA Binders: 2. Molecular Recognition of DNA by 2,3,6,7-tetrahydro-1Hpyrrolo[1,2-a]indole-1,8(5H)-dione bis(4,5-dihydro-1H-imidazol-2-ylhydrazone) as a Prototype of “Two-Armed” Intercalating Agents, Letters in Drug Design & Discovery 2009; 6 (4) . https://dx.doi.org/10.2174/157018009788452537