The electronic structure and optical properties of eight novel molecules based on 8-alkyl-8H-thieno[2,3-b] indole was determined using density functional theory DFT, TD-DFT and 3D-QSPR.
Molecular docking, 3D-QSAR, dynamics simulations, free energy and decomposition calculation between Pin1 protein and benzimidazole Pin1 inhibitors.
3D-QSAR models, molecular docking and MD simulations were performed to illustrate the relationship between different fields and the activities, which would be helpful in the design of more potent inhibitors.
A fluorescence- and cell-based inhibition assay was performed to investigate the interaction of 29 common flavonoids with OATP2B1, upon which the favorable/unfavorable structural features for the binding of flavonoids with OATP2B1 have been deduced.
Despite their important bioactivities, the unpleasant bitter taste of citrus derived flavonoids limits their applications in the food industry, and the structure–bitterness relationship of flavonoids is still far from clear.