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Some new quantum chemical procedures for the analysis of drug—receptor interactions
Author(s) -
Weinstein Harel
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560090706
Subject(s) - pharmacophore , chemistry , molecule , intermolecular force , macromolecule , computational chemistry , chemical physics , intermolecular interaction , stereochemistry , organic chemistry , biochemistry
The interaction of biologically active molecules with macromolecular receptors is analyzed in terms of preferred intermolecular orientation and the resulting intermolecular forces. The concept of an interaction pharmacophore representing a reactivity index for biologically active molecules and the representation of this pharmacophore by molecular electrostatic potentials are discussed and illustrated. A theoretical method for the analysis of multiple‐site interactions of large molecules is presented in terms of a double perturbation formalism. The method is applied to the model system of adenine interacting simultaneously with a molecule of water and an approaching proton. The results illustrate a possible mechanism for the preferential activation of secondary sites when a large molecule is already interacting at a primary reactive site.