Electrostatics in computer‐aided drug design

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Selective binding of a drug by a biopolymer is influenced by three major factors: steric, Coulombic, and hydrophobic complementarity. Although the steric fit plays a determining role in binding, the other two factors may be of primary importance, too. We treat Coulombic complementarity as the matching between positive and negative potential regions of the biopolymer and its ligand. On the other hand, hydrophobic complementarity, related to hydration ability, is denned using electrostatic fields. Highland low‐field regions of the interacting species should match in order to maximize the net free energy of association in the biophase. According to the above definitions, Coulombic and hydrophobic similarity, or the binding of different molecules to the same receptor by about the same strength, correspond to the more‐or‐less approximate congruence of the electrostatic potential and field patterns of the molecules compared. The above principles are discussed for a variety of cases studied in European laboratories.

Original languageEnglish
Pages (from-to)87-99
Number of pages13
JournalInternational Journal of Quantum Chemistry
Issue number16 S
Publication statusPublished - 1989

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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