Autophagy is crucial for maintenance of cellular functions in living organisms. The process assures clearance of abnormal organelles, pathogenic bacteria and viruses, therefore promoting survival or death of the host cell. Due to complexity of its mechanisms we have combined docking, pharmacophore modeling and similarity search to create our autophagy library.
The list of targets includes modulators of pathways, receptors, kinases and PPIs, which are reported to take part in autophagy regulation (SUFU, STK36, SONIC, SMO, KIF7, GRK2, GLI1, Gli2, AKT1, AMPK, BCL2, BCLXL, BCL9/bCatenin, TCF4/bCatenin, CDK1, CDK2, CDK5, EG5, EGFR, GluA2, IGF1R, MAPK, P70S6, PDK1, PI3KclassI (alpha, beta, delta, gamma), PI3KclassIII (VPS34), ROCK1, ROCK2, TAK1/TAB1, UKL1, DKK1, DVL, PYGO, SFRP).
The resulting set contains 14 985 compounds and is additionally filtered from undesirable moieties and fits in Ro5.
Physicochemical profiles of UORSY autophagy library:
160<MW<500; 1<HbA<9; 0<HbD<5; -2<logP<5; RotBonds≤9; TPSA<170.
UORSY autophagy library is available as powders, dry films or DMSO solutions. All compounds have a minimum purity of 90% assessed by 1H NMR; analytical data is provided.
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