Determination of Effective Functional Monomer and Solvent for R(+)-Cathinone Imprinted Polymer Using Density Functional Theory and Molecular Dynamics Simulation Approaches

Abstract

Determination of effective functional monomer and solvent for R(+)-cathinone imprinted polymer through modeling has been done using density functional theory (DFT) and molecular dynamics (MD) simulation approaches. The selection criteria of the best monomer and solvent are based on the classical potential energy (ΔEMM) from molecular dynamics simulation and confirmed further by quantum potential energy (ΔEDFT) from DFT calculation. The DFT calculation was performed in B3LYP exchange-correlation functional within the 6-31G(d) basis set of function including Polarizable Continuum Model (PCM) solvation effect. From this research, it is obtained that N,N'-methylene bis acrylamide and chloroform are respectively the best candidates for effective functional monomer and solvent, for the synthesis of R(+)-cathinone imprinted polymer. Keywords: R(+)-cathinone; molecular imprinted polymer; functional monomer; molecular dynamics; DFT calculation ABSTRAK Pemilihan monomer fungsional dan pelarut yang efektif untuk rancangan polimer tercetak molekul R(+)-kathinon telah dilakukan dengan menggunakan pemodelan berbasis perhitungan teori kerapatan fungsi (Density Functional Theory, DFT) dan simulasi dinamika molekular (Molecular Dynamics, MD). Kriteria seleksi monomer fungsional dan pelarut terbaik adalah berdasarkan energi ikat (ΔEMM) yang diperoleh dari simulasi MD dan dikonfirmasi dari energi ikat (ΔEDFT) hasil perhitungan DFT. Perhitungan DFT dijalankan pada fungsi B3LYP exchange-correlation functional dengan himpunan basis 6-31G(d) yang melibatkan efek pelarutan Polarizable Continuum Model (PCM). Dari hasil penelitian diketahui bahwa N,N'-metilen bis akrilamida dan khloroform dapat dipilih sebagai kandidat terbaik sebagai monomer fungsional dan pelarut untuk keperluan sintesis polimer tercetak R(+)-kathinon.

The Use of Computational Methods for the Development of Molecularly Imprinted Polymers

“…Despite the dramatic development of computer hardware and software, multimolecular simulations involving multiple copies of monomers, template and explicit solvent are still not feasible for electronic structure methods alone. However, several examples report the combined use of quantum chemical calculations and MD simulations to study different aspects of pre-polymerization mixtures [ 128 , 143 , 215 , 216 , 392 , 393 , 394 ].…”

A Novel Molecular Imprint Polymer Synthesis for Solid Phase Extraction of Andrographolide

“…During energy minimization, the simulation searches for a molecular structure in which the little changes of geometry to give the most stable configuration. Gibbs free binding energy difference (ΔE) during the complex formation was calculated with Equation (1) [23]. The modeling helps to explore the effect of the non-covalent interactions, specifically the hydrogen bond (H-bond) in growing polymer chain during polymerization of stable template -functional monomer complexation.…”