Intermolecular Recognition of the Antimalarial Drug Chloroquine: A Quantum Theory of Atoms in Molecules–Density Functional Theory Investigation of the Hydrated Dihydrogen Phosphate Salt from the 103 K X-ray Structure

Autor: Giovanni Macetti, Carlo Gatti, Laura Loconte, Silvia Rizzato, Leonardo Lo Presti

Publikováno v: Macetti, G, Loconte, L, Rizzato, S, Gatti, C & Lo Presti, L 2016, ' Intermolecular Recognition of the Antimalarial Drug Chloroquine : A Quantum Theory of Atoms in Molecules-Density Functional Theory Investigation of the Hydrated Dihydrogen Phosphate Salt from the 103 K X-ray Structure ', Crystal Growth & Design, vol. 16, no. 10, pp. 6043-6054 . https://doi.org/10.1021/acs.cgd.6b01069
Crystal growth & design 16 (2016): 6043–6054. doi:10.1021/acs.cgd.6b01069
info:cnr-pdr/source/autori:Macetti, Giovanni; Loconte, Laura; Rizzato, Silvia; Gatti, Carlo; Lo Presti, Leonardo/titolo:Intermolecular Recognition of the Antimalarial Drug Chloroquine: A Quantum Theory of Atoms in Molecules-Density Functional Theory Investigation of the Hydrated Dihydrogen Phosphate Salt from the 103 K X-ray Structure/doi:10.1021%2Facs.cgd.6b01069/rivista:Crystal growth & design/anno:2016/pagina_da:6043/pagina_a:6054/intervallo_pagine:6043–6054/volume:16

The relevant noncovalent interaction patterns responsible for intermolecular recognition of the antiplasmodial chloroquine (CQ) in its bioactive diprotonated form, CQH(2)(2+), are investigated. Chloroquine dihydrogen phosphate hydrated salt (P2(1)/c)

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https://doi.org/10.1021/acs.cgd.6b01069