In silico design of low molecular weight protein-protein interaction inhibitors: Overall concept and recent advances.

摘要: Abstract Protein–protein interactions (PPIs) are carrying out diverse functions in living systems and playing a major role the health disease states. Low molecular weight (LMW) “drug-like” inhibitors of PPIs would be very valuable not only to enhance our understanding over physiological processes but also for drug discovery endeavors. However, were deemed intractable by LMW chemicals during many years. But today, with new experimental silico technologies that have been developed, about 50 already inhibited molecules. Here, we first focus on general concepts protein–protein interactions, present consensual view ligandable pockets at protein interfaces possibilities using fast cost effective structure-based virtual screening methods identify PPI hits. We then discuss design compound collections dedicated PPIs. Recent financial analyses field suggest modulators could gaining momentum biologics coming years supporting further research this area.