Izvestiya of Saratov University.
ISSN 1816-9775 (Print)
ISSN 2541-8971 (Online)


QSAR propeties

Quantum Chemical Study and QSAR Properties of 3-Seleno- pentanediones-1,5 Aromatic Derivatives: Prerequisites for Inter­ action with the Carbohydrate-Binding Proteins

The role of spatial and electronic  structure, hydrophobic  properties and concentration of organoselenium compounds  on their interaction with fungal metabolites  - carbohydrate-binding proteins, extracellular lectins  of Lentinula edodes (shiitake mushroom) has  been consi­ dered. By  the hybrid density  functional theory  method at the B3LYP/6-31G(d,p) theory  level, spatial and electronic  structure of the 1,5-di(4-R-phenyl)-3-selenopentanediones-1,5 molecules  has  been studied.