Abstract
•Spectral profiles were utilized to validate the structure of Fmoc-L-Glu(OtBu).•Exploring the effect of the solvents on NCI among the chemical functionalities.•Solute-Solvent interactions were obtained for the title compound.•Chemical reactivity is described with FMOs energies, MEP, and Fukui functions.•Molecular docking to predict the anti-cancer activity of Fmoc-L-Glu(OtBu).
In this study, the solvation effects, structural characterization, and biological properties of the Fmoc-L-glutamic acid 5-tert-butyl ester (Fmoc-L-Glu(OtBu)) were described with experimental (UV–Vis, FT-IR, and FT-Raman,) and DFT techniques. The topological analysis of the compound was done in order to ensure that self-assembled forces (weak non-bonded contacts) existed between the chemical functionalities (carbonyl, amine, carboxylic acid, & hydroxyl) in the solution phases. The spectral techniques were utilized to assess the compound structure as well as the relationship between potential energy distribution and structural properties. The chemical reactivity has been discussed in terms of Molecular electrostatic potential, FMOs, and Fukui function analyses. Also, the stability and optical properties of the chemical were computationally obtained by NBO and NLO studies. The highest electron transferability of molecular orbitals was examined through UltraViolet-Visible absorptions spectra of Fmoc-L-Glu(OtBu). The effects of polar and non-polar solvents on the title molecule were also detailed using the solute-solvent interaction parameters. The chemical's biological functions were investigated further via molecular docking with cancer cell proteins.