Exploring Strong Interactions in Proteins with Quantum Chemistry and Examples of Their Applications in Drug Design.

ABSTRACT:

Objectives

Three strong interactions between amino acid side chains (salt bridge, cation-π, and amide bridge) are studied that are stronger than (or comparable to) the common hydrogen bond interactions, and play important roles in protein-protein interactions.

Methods

Quantum chemical methods MP2 and CCSD(T) are used in calculations of interaction energies and structural optimizations.

Results

The energies of three types of amino acid side chain interactions in gaseous phase and in aqueous solutions are calculated using high level quantum chemical methods and basis sets. Typical examples of amino acid salt bridge, cation-π, and amide bridge interactions are analyzed, including the inhibitor design targeting neuraminidase (NA) enzyme of influenza A virus, and the ligan

SUBMITTER: Xie NZ 

PROVIDER: S-EPMC4560430 | biostudies-literature | 2015

REPOSITORIES: biostudies-literature