Azole-bridged diplatinum anticancer compounds: modulating DNA flexibility to escape repair mechanism and avoid cross resistance

Article Abstract:

Classical molecular dynamics simulations (MD) are used for examining the effect of cisplatin and dinuclear Pt drugs on minor groove flexibility. Findings reveal an imposition of a low strain on the DNA helix by dinuclear Pt compounds and an increase in the energetic barrier associated to minor groove opening.

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Binding of novel azole-bridged dinuclear platinum(II) anticancer drugs to DNA: Insights from hybrid QM/MM molecular dynamics simulations

Article Abstract:

Dinuclear Pt-containing compounds might be used to overcome the intrinsic and acquired cell resistance of widely used anticancer drugs such as cisplatin. The drug targets DNA where it forms primarily 1,2-intrastrand cross-links at the GpG site, causing a kink of 40-80 degree toward the major groove.

DNA-ligand interactions, DNA binding, Structure

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Electrostatic role of phosphate 2485 in the large ribosomal unit from H.marismortui

Article Abstract:

The role of haloarcula marismortui in the stabilization of the A2486 species is investigated. For this purpose, the molecular simulation method is used.

Influence, Electric properties, Phosphates, Simulation methods, Simulation, Ribosomes

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