In this work it is presented a virtual screening methodology
The approach resulted in the identification of two hits , LASSBio-1799 ( 7 ) and LASSBio-1814 ( 10 ) ,
In this work it is presented a virtual screening methodology combining a pharmacophore - based model and an empirical Gibbs free energy - based model for the ligand - protein interaction to explore the LASSBio Chemical Library as a source of new hits for the inhibition of the phosphatidylinositol 4-kinase IIIβ ( PI4KIIIβ ) enzyme , which is related to the development of viral infections ( including enteroviruses , SARS coronavirus , and hepatitis C virus ) , cancers and neurological diseases .
The approach resulted in the identification of two hits , LASSBio-1799 ( 7 ) and LASSBio-1814 ( 10 ) , which inhibited the target enzyme with IC 50 values of 3.66 μM and IC 50 and 6.09 μM , respectively .