Spirocyclic isatin-derivative analogues: Solvation, structural, electronic, topological, reactivity properties, and anti-leukaemic biological evaluation

Abstract

The present work investigates, via computational methods, three spirocyclic isatin derivatives with α-methylene-γ-butyrolactone cores, whose synthesis, experimental data and structural-activity relationships have been reported, to compare their properties and biological action. DFT (Density Functional Theory) studies, including geometry optimisation, FMO Analysis, theoretical UV spectral analysis, NBO and NLO studies, are performed using Gaussian 09 W with a standard basis set. The IEFPCM model is employed to investigate the solvent effect on the reactivity and stability of the compounds. Topological analyses are also performed, including ELF, LOL, RDG and charge transfer studies. ADME profiling is performed using SwissADME online tool. Anti-leukaemic target proteins are selected and docked with the title compounds to understand their suitability to act against leukaemic conditions.