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Atom-based enumeration: New eribulin analogues with low susceptibility to P-glycoprotein-mediated drug efflux.

Bioorg Med Chem Lett. 2012 Oct 22;

Authors: Yu MJ, Zheng W, Tendyke K


A series of eribulin analogues was evolved in silico through iterative atom-based enumeration employing a genetic algorithm-derived survival function to minimize predicted PgP-mediated drug efflux. Representatives of the virtual series were subsequently synthesized in the laboratory and tested in vitro for PgP-susceptibility. These new computer-inspired derivatives were found to exhibit high cell growth inhibitory activity and to be among the least sensitive to P-glycoprotein-mediated drug efflux in the eribulin series, thereby validating this approach to in silico molecular design.

PMID: 23141916 [PubMed - as supplied by publisher]