title: Molecular structure, vibrational spectra and quantum chemical MP2/DFT studies toward the rational design of hydroxyurea imprinted polymer.
abstract: In this study, both experimental and theoretical vibrational spectra of template (hydroxyurea, HU), monomer (N-(4,6-bisacryloyl amino-[1,3,5] triazine-2-yl-)-acryl amide, TAT), and HU-TAT complexes were compared and these were respectively found to be in good agreement. Binding energies of HU, when complexed with different monomers, were computed using second order Moller Plesset theory (MP2) at 6-311++G(d,p) level both in the gas as well as solution phases. HU is an antineoplastic agent extensively being used in the treatment of polycythaemia Vera and thrombocythemia. It is also used to reduce the frequency of painful attacks in sickle cell anemia. It has antiretroviral property in disease like AIDS. All spectral characterizations were made using Density Functional Theory (DFT) at B3LYP employing 6-31+g(2d,2p) basis set. The theoretical values for (13)C and (1)H NMR chemical shifts were found to be in accordance with the corresponding experimental values. Of all different monomers studied for the synthesis of molecularly imprinted polymer (MIP) systems, the monomer TAT (2 mol) was typically found to have a best binding score requisite for complexation with HU (1 mol) at the ground state.
authors: Analytical Division, Department of Chemistry, Faculty of Science, Banaras Hindu University, Varanasi 221 005, India. prof.bbpd@yahoo.com
authors: Bhim Bali
authors: BB
authors: Prasad
authors: Garima
authors: G
authors: Rai
mesh_terms: D020106:Acrylamide / Q000737:chemistry*; D000970:Antineoplastic Agents / Q000737:chemistry*; D000986:Antisickling Agents / Q000737:chemistry*; D006918:Hydroxyurea / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D054802:Molecular Imprinting / Q000379:methods*; D011108:Polymers / Q000737:chemistry*; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D014227:Triazines / Q000737:chemistry
chemical_list: D000970:Antineoplastic Agents; D000986:Antisickling Agents; D011108:Polymers; D014227:Triazines; D020106:Acrylamide; D006918:Hydroxyurea