Synthesis, anti-proliferative activity, computational studies of tetrazole cellulose utilizing different homogenous catalyst

Abstract

Micheal addition reaction of the microcrystalline cellulose (MCC) (1) with acrylonitrile (2) afford the corresponding microcrystalline cyanoethyl cellulose (MCEC) which cyclized via [2+3] cycloaddition reaction to afford the corresponding microcrystalline tetrazole cellulose (MCTC) with a different homogenous catalyst. The desired products were confirmed through the spectral data, FT-IR, 1HNMR, 13CNMR and also scanning electron microscope with different pore sizes. All MCTC exhibited excellent in vitro antitumor activity against hepatic and breast tumor cell such as HCT-116, HeG2, and MDA-MB-231; respectively. Additionally, the molecular docking of most effective compounds MCTC to evaluate its potential interaction against doxorubicin drug-binding protein (PDBID: 5OM5) and Crystal structure of Cu (I) CusA (PDBID: 3K0I). The computational calculation of optimized monomer (mCTC) to elucidate HOMO-LUMO gap, ESP and the vibrational frequencies was studied through DFT/ B3LYP/6-31G(d) and HF/6-31G(d) basis sets.