QSPR approaches to elucidate the stability constants between β-cyclodextrin and some organic compounds: Docking based 3D conformer

摘要: Abstract In the present investigation, a combination of docking and quantitative structure-property relationship (QSPR) approaches was applied to elucidate host-guest interactions in β-cyclodextrin complexation with diverse set organic compounds. Molecular performed find correct conformations molecules cavity β-cyclodextrin. The conformation lowest binding free energy chosen calculate molecular descriptors. Some additional descriptors relevant characterizing structural properties inclusion complexes were also calculated used QSPR model building. Genetic function approximation technique choose best subset selected explain that hydrophobicity, surface area shape guest play important roles complexation. final model, based on multiple linear regression (MLR) method, characterized by satisfactory statistical performance; calibration (R 2 c ) prediction p correlation coefficient 0.83 ± 0.02 0.78 ± 0.07 respectively.