Covalent Docking for Novel Series of Spiro-butenolides on Trx R1 for QSAR Modelling

The biological activity of the new series of 1'H,5H-spiro[furan-2,4'-isoquinoline]-1',3',5(2'H)-triones and their selectivity for selenocysteine inspired us to create a QSAR model for design new thioredoxin reductase inhibitors.

Pharmacophore modelling, QSAR and PLS, Molecular descriptor calculation

The article provides an example of an analysis of the dependence of molecular descriptors and their relationship with the results of covalent docking for thioredoxin reductase. The constructed model makes it possible to predict the activity and selectivity of new electron-deficient olefins towards thioredoxin reductase.

A small set of molecular descriptors of shape, charges on carbon atoms and energy values of molecular orbitals makes it possible to quickly calculate the concentration of half-inhibition of thioredoxin reductase and allows the selection of molecules for subsequent synthesis.