Electrostatic similarities between protein and small molecule ligands facilitate the design of protein-protein interaction inhibitors.

ABSTRACT: One of the underlying principles in drug discovery is that a biologically active compound is complimentary in shape and molecular recognition features to its receptor. This principle infers that molecules binding to the same receptor may share some common features. Here, we have investigated whether the electrostatic similarity can be used for the discovery of small molecule protein-protein interaction inhibitors (SMPPIIs). We have developed a method that can be used to evaluate the similarity of electrostatic potentials between small molecules and known protein ligands. This method was implemented in a software called EleKit. Analyses of all available (at the time of research) SMPPII structures indicate that SMPPIIs bear some similarities of electrostatic potential with the ligand protein

SUBMITTER: Voet A 

PROVIDER: S-EPMC3794991 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature