Molecular Docking of Porphyrins with Cationic Limbs on Intramolecular G-quadruplex | Zendy

Y. Ishikawa | Zendy; Eika Higashi | Zendy; Hiroshi Morioka | Zendy

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Molecular Docking of Porphyrins with Cationic Limbs on Intramolecular G-quadruplex

Author(s) -

Y. Ishikawa,

Eika Higashi,

Hiroshi Morioka

Publication year - 2007

Publication title -

nucleic acids symposium series

Language(s) - English

Resource type - Journals

eISSN - 1746-8272

pISSN - 0261-3166

DOI - 10.1093/nass/nrm124

Subject(s) - intramolecular force , docking (animal) , molecular dynamics , cationic polymerization , molecular model , chemistry , g quadruplex , stereochemistry , biophysics , computational chemistry , dna , biochemistry , biology , organic chemistry , medicine , nursing

We performed molecular docking simulations of porphyrins with cationic limbs on an intramolecular anti-parallel G-quadruplex and molecular dynamics simulations for the model complexes to explore plausible binding regions and modes. With grid-based scoring, GB/SA scoring and MM-PBSA method, two low-energy binding regions, a groove and a loop, for the porphyrins were identified.

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