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• W2123628707 abstract "Coralyne is an alkaloid drug that binds homo-adenine DNA (and RNA) oligonucleotides more tightly than it does Watson-Crick DNA. Hud's laboratory has shown that poly(dA) in the presence of coralyne forms an anti-parallel duplex, however attempts to determine the structure by NMR spectroscopy and X-ray crystallography have been unsuccessful. Assuming adenine-adenine hydrogen bonding between the two poly(dA) strands, we constructed 40 hypothetical homo-(dA) anti-parallel duplexes and docked coralyne into the six most favorable duplex structures. The two most stable structures had trans glycosidic bonds, but distinct pairing geometries, i.e. either Watson-Crick Hoogsteen (transWH) or Watson-Crick Watson-Crick (transWW) with stability of transWH > transWW. To narrow down the possibilities, 7-deaza adenine base substitutions (dA-->7) were engineered into homo-(dA) sequences. These substitutions significantly reduced the thermal stability of the coralyne-induced homo-(dA) structure. These experiments strongly suggest the involvement of N7 in the coralyne-induced A.A base pairs. Moreover, due to the differential effect on melting as a function of the location of the dA-->7 mutations, these results are consistent with the N1-N7 base pairing of the transWH pairs. Together, the simulation and base substitution experiments predict that the coralyne-induced homo-(dA) duplex structure adopts the transWH geometry." @default.
• W2123628707 created "2016-06-24" @default.
• W2123628707 creator A5019043648 @default.
• W2123628707 creator A5020579549 @default.
• W2123628707 creator A5060856297 @default.
• W2123628707 creator A5068871244 @default.
• W2123628707 date "2009-10-22" @default.
• W2123628707 modified "2023-10-16" @default.
• W2123628707 title "Molecular dynamics simulations and coupled nucleotide substitution experiments indicate the nature of A·A base pairing and a putative structure of the coralyne-induced homo-adenine duplex" @default.
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• W2123628707 doi "https://doi.org/10.1093/nar/gkp730" @default.
• W2123628707 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/2794157" @default.
• W2123628707 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19850721" @default.
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