Aldose Reductase Evaluation against Diabetic Complications Using ADME and Molecular Docking Studies and DFT Calculations of Spiroindoline Derivative Molecule
Kenan Gören, Ümit Yıldıko
Abstract
In this study, the target molecule ethyl-2-(5-nitro-5'-(4-nitrophenyl)-2-oxo-3'H-spiro[indoline-3,2'-[1,3,4]oxadiazol]-1-yl)acetate, which is a spiroindoline derivative, were performed NBO analysis, molecular electrostatic potential surface (MEPS), nonlinear optics (NLO), HOMO-LUMO energy calculations, optimized molecular geometry, and mulliken atomic charges using B3LYP/B3PW91 basis set and 6-311G(d,p) approximations. Calculated results were reported. Density Functional Theory (DFT) computations were utilized to research the molecule theoretically. Moreover, molecular docking analysis of the tested compound, a spiroindoline derivative molecule targeting aldose reductase against diabetic complications, was performed using molecular docking to determine the structure-activity connection. The molecular docking study provided important information worth considering for further research. A notable outcome of bioisosteric and isosteric substitutions is the alteration in lipophilic character, an impressive characteristic in several aspects. Thus, utilizing SwissADME, lipophilic character assessments were performed for the concerned compounds.