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- W2468972003 abstract "Abstract Repetitive guanine‐rich nucleic acid sequences play a crucial role in maintaining genome stability and the cell life cycle and represent potential targets for regulatory drugs. Recently, it has been demonstrated that guanine‐based ligands with a porphyrin core can be used as markers of G‐quadruplex assemblies in cell tissues. Herein, model systems of guanine‐based ligands are explored by DFT methods. The energies of formation of modified guanine tetrads and those of modified tetrads stacked on the top of natural guanine tetrads have been calculated. The interaction energy has been decomposed into contributions from hydrogen bonding, stacking, and ion coordination and a twist–rise potential energy scan has been performed to find the individual local minima. Energy decomposition analysis reveals the impact of various substituents (F, Cl, Br, I, Me, NMe 2 ) on individual energy terms. In addition, cooperative reinforcement in forming the modified and stacked tetrads, as well as the frontier orbitals participating in the hydrogen‐bonding framework involving the HOMO–LUMO gap between the occupied σ HOMO on the proton‐accepting C=O and =N− groups and unoccupied σ LUMO on the N−H groups, has been studied. The investigated systems are demonstrated to have a potential in ligand development, mainly due to stacking enhancement compared with natural guanine, which is used as a reference." @default.
- W2468972003 created "2016-07-22" @default.
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- W2468972003 date "2016-07-07" @default.
- W2468972003 modified "2023-10-16" @default.
- W2468972003 title "Modified Guanines as Constituents of Smart Ligands for Nucleic Acid Quadruplexes" @default.
- W2468972003 cites W1497143641 @default.
- W2468972003 cites W1512126598 @default.
- W2468972003 cites W1517051009 @default.
- W2468972003 cites W1919506749 @default.
- W2468972003 cites W1973800049 @default.
- W2468972003 cites W1987046124 @default.
- W2468972003 cites W1988091937 @default.
- W2468972003 cites W1989997572 @default.
- W2468972003 cites W1991105234 @default.
- W2468972003 cites W1992543646 @default.
- W2468972003 cites W2000977546 @default.
- W2468972003 cites W2001785938 @default.
- W2468972003 cites W2003609201 @default.
- W2468972003 cites W2004314923 @default.
- W2468972003 cites W2004833536 @default.
- W2468972003 cites W2009708271 @default.
- W2468972003 cites W2012293288 @default.
- W2468972003 cites W2023271753 @default.
- W2468972003 cites W2026856852 @default.
- W2468972003 cites W2028022118 @default.
- W2468972003 cites W2030976397 @default.
- W2468972003 cites W2034465848 @default.
- W2468972003 cites W2035683637 @default.
- W2468972003 cites W2042374693 @default.
- W2468972003 cites W2042450595 @default.
- W2468972003 cites W2046813251 @default.
- W2468972003 cites W2049059550 @default.
- W2468972003 cites W2053166926 @default.
- W2468972003 cites W2055563809 @default.
- W2468972003 cites W2060017837 @default.
- W2468972003 cites W2060705021 @default.
- W2468972003 cites W2061839506 @default.
- W2468972003 cites W2062395030 @default.
- W2468972003 cites W2063702714 @default.
- W2468972003 cites W2067884823 @default.
- W2468972003 cites W2073090877 @default.
- W2468972003 cites W2082015186 @default.
- W2468972003 cites W2086957099 @default.
- W2468972003 cites W2092157292 @default.
- W2468972003 cites W2092476887 @default.
- W2468972003 cites W2096747776 @default.
- W2468972003 cites W2100047922 @default.
- W2468972003 cites W2101767012 @default.
- W2468972003 cites W2102931241 @default.
- W2468972003 cites W2105669930 @default.
- W2468972003 cites W2108763751 @default.
- W2468972003 cites W2109639632 @default.
- W2468972003 cites W2110419228 @default.
- W2468972003 cites W2111271543 @default.
- W2468972003 cites W2113083175 @default.
- W2468972003 cites W2119762097 @default.
- W2468972003 cites W2121704353 @default.
- W2468972003 cites W2127213026 @default.
- W2468972003 cites W2129635923 @default.
- W2468972003 cites W2132356468 @default.
- W2468972003 cites W2132629607 @default.
- W2468972003 cites W2145184543 @default.
- W2468972003 cites W2145200068 @default.
- W2468972003 cites W2150345533 @default.
- W2468972003 cites W2150788604 @default.
- W2468972003 cites W2153480881 @default.
- W2468972003 cites W2155773930 @default.
- W2468972003 cites W2164876360 @default.
- W2468972003 cites W2166198169 @default.
- W2468972003 cites W2167662077 @default.
- W2468972003 cites W2168839470 @default.
- W2468972003 cites W2171830519 @default.
- W2468972003 cites W2172060739 @default.
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- W2468972003 cites W2200338283 @default.
- W2468972003 cites W2323047959 @default.
- W2468972003 cites W2323392680 @default.
- W2468972003 cites W2328901289 @default.
- W2468972003 cites W2334528110 @default.
- W2468972003 cites W2335040446 @default.
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- W2468972003 doi "https://doi.org/10.1002/chem.201601608" @default.
- W2468972003 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/27385491" @default.
- W2468972003 hasPublicationYear "2016" @default.
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