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- W2617700064 abstract "AACR Annual Meeting-- Apr 14-18, 2007; Los Angeles, CA3172 Telomeres are specialised ends of linear chromosomes containing tandem repeats of short guanine rich sequences that can form four-stranded structures called G-quadruplexes. G-quadruplex based inhibitors chaperone the formation and stabilisation of such structures and have been shown to inhibit telomerase activity. Thus the link between oncogenesis and telomerase inhibition properties makes these DNA motifs a potential target for anti-cancer diagnosis and therapy. Structural information is available on isolated quadruplexes formed from two or four repeats, but there is no information on how they are organised along the single-stranded overhang of telomeric DNA. We have carried out five independent 10ns molecular dynamics simulations on two different lengths of telomeric DNA containing 45 and 93 nucleotides ie two and four G-quadruplexes respectively. Simulations have also been carried out on a 45mer G-quadruplex DNA in the presence of two different di-substituted small molecule compounds that had been previously tested to show anti-telomerase activity.Analysis of all the simulations has revealed extremely stable G-quadruplex structures. We have also carried out the first ever principal components analysis on G-quadruplex structures to study the internal motion within the structures. The motions of the loops are the major contributors to the flexibility of the structure. The linker loops can be extended to form a potential small molecule binding site within the complex. The 2,6 di-substituted acridine (BSU6039) and 2,6 di-substituted acridone (BRACO31) both have shown to stabilise the complex. Essential dynamics on the ligand-quadruplex complexes have revealed the relative movement of quadruplexes and ligands within their binding sites. The structures are disrupted if there is no ligand in the binding site. Understanding the structural dynamics of G-quadruplexes will enhance our ability to rationally design small molecules that can bind and stabilise these structures to achieve therapeutic selectivity." @default.
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- W2617700064 date "2007-05-01" @default.
- W2617700064 modified "2023-09-26" @default.
- W2617700064 title "Molecular dynamics simulation of higher-order G-quadruplex complexes in telomeric DNA" @default.
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