Year: 2024
Type: article
Abstract: Background 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. Method Pharmacophore modelling, QSAR and PLS, Molecular descriptor calculation Results 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. Conclusion 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.
Authors: Veronika Yudina, Alexander Zozulya, Evgeny Chupakhin, Dmitry Dar In
Institution: Immanuel Kant Baltic Federal University
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: diamond
Funder: Russian Science Foundation
OpenAlex ID: W4402321064