In vitro cytotoxicity activity (MTT assay), experimental spectral investigations, quantum computational, solvents performance, and biological evaluation on N-tert-Butoxycarbonylimidazole

Abstract

N-tert-Butoxy carbonyl imidazole is investigated computationally and compared with experimental results. Also, vitro assay studies are done. Computational techniques are cost effective and less time-consuming process. DFT techniques with basis set B3LYP are executed on the title compound which gives accurate and efficient results thus significant in drug design. Optimized geometry is developed and for detailed geometry FT IR, FT RAMAN are done. UV, FMO, NLO, NBO are the studies carried out to get electronic properties of N-tert-Butoxy carbonyl imidazole. Studies with Different green solvents such as water, DMSO with IEFPCM solvation model are carried out along with gas phase. LOL, ELF, MEP and RDG studies are done for topological analysis. Experimental studies such as FT IR, FT RAMAN, UV were done in supporting theoretical results. Drug likeness, Molecular docking studies are done in analyzing biological activity of N-tert-Butoxy carbonyl imidazole. Results suggests that this compound has a good potential in treating cervical cancer and nontoxic in nature. Also, vitro assay studies are done on the title compound and cytotoxicity has been identified.