Experimental spectroscopic investigations, solute-solvent interactions, topological analysis and biological evaluations of N-(9-Fluorenylmethoxycarbonyloxy)succinimide: An effective agent in anti-breast cancer activity

In this study, the solvation effects, and spectroscopic characterization of the N-(9-Fluorenylmethoxycar bonyloxy)succinimide (Fmoc-OSu) were described using experimental approaches (FT-IR, FT-Raman, and UV-Vis) with quantum computations. The stable optimized structure in various media was evaluated with the structural and topological (AIM, LOL, and ELF) parameters. The vibrational investigation was utilized to determine the structure of the chemical as well as to find the relation between potential energy distribution and molecular structure. FMOs analysis, Electrostatic potential energy map, and Fukui chemical reactivity descriptors were utilized to study the influence of the solvents on the reactivity of the compound. UV-Vis absorptions with vertical excitations are to detect where there is a greater probability of electron transfer in the compound. Furthermore, the Solvent parameters have described the effects of polar and non-polar solvents on the title molecule. The bioactivity of the chemical was further examined via molecular docking with cancer cell proteins. The Fmoc-OSu produces the most non-covalent interactions against the breast cancer cell development protein (PDB code: 1OQA), which has the highest binding energy of -8.08 kcal/mol.

Automated summary

This study described the solvation effects and spectroscopic characterization of Fmoc-OSu using experimental approaches and quantum computations, analyzing the structure, reactivity, and bioactivity of the compound in different media, and examining its interactions with cancer cell proteins through molecular docking.