1. Synthesis, anti-proliferative activity, computational studies of tetrazole cellulose utilizing different homogenous catalyst.
- Author
-
Dacrory S and Fahim AM
- Subjects
- Binding Sites, Catalysis, Cell Line, Tumor, Cell Proliferation drug effects, Cellulose metabolism, Cellulose pharmacology, Cycloaddition Reaction, Doxorubicin chemistry, Doxorubicin metabolism, Humans, Molecular Docking Simulation, Quantum Theory, Static Electricity, Structure-Activity Relationship, Cellulose chemistry, Tetrazoles chemistry
- 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,
1 HNMR,13 CNMR 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., (Copyright © 2019 Elsevier Ltd. All rights reserved.)- Published
- 2020
- Full Text
- View/download PDF