Computer‐aided design and synthesis of a highly selective molecularly imprinted polymer for the extraction and determination of buprenorphine in biological fluids

Abstract

Buprenorphine is widely used to aid the cessation of opioids in addicted patients. To the best of our knowledge, there is no selective extraction method for buprenorphine from biological fluids. Here, we describe the synthesis of a molecularly imprinted polymer with the aid of computational design and its application for selective extraction of buprenorphine from plasma and urine. Computational design was used to study intermolecular interactions in the pre-polymerization mixture by the comparison of the binding energy between buprenorphine (template) and functional monomers. The largest interaction energy of template-monomers was obtained at ratio of 1:5 buprenorphine/acrylic acid monomers. Afterwards, the molecularly imprinted polymer was synthesized through precipitation polymerization technique and was employed for selective extraction of buprenorphine. Optimization of various parameters of the molecularly imprinted polymer solid-phase extraction of buprenorphine was carried out by a design of experiment approach using a central composite design and the analyte was determined by employing high-performance liquid chromatography with UV detection. Equilibrium isotherms were studied, and results revealed that the sorption process was in adoption with Langmuir model. Maximum enrichment capacity and Langmuir constant were calculated as 18.2 mg/g and 0.797 L/mg, respectively. Kinetic studies indicated the sorption process followed a pseudo-second-order model.

Computational modeling, fabrication, and characterization of the deep eutectic solvent‐based green molecular cage for selective metronidazole extraction from plasma followed by UHPLC with diode array detector determination

“…The kinetic data were well fitted to pseudo‐second‐order kinetic model ( R 2 first‐order = 0.0106, R 2 second‐order = 0.9993). It is clear that the pseudo‐second‐order kinetic model shows a good correlation between MET adsorption into MIP compared to pseudo‐first‐order models, which may mean that the adsorption process is actually the chemisorption procedure [23].…”

“…Viscosity and melting points of ternary DESs are lower than binary DESs [21], and thus are preferred as functional monomers in the synthesis of MIPs. These adsorbents could be used to remove pharmaceutical molecules such as MET from complex matrix samples, including plasma [22–24]. In this study, four ternary DESs were designed, synthesized, and utilized as possible functional monomers in the molecular imprinting of MET.…”

A Review on Molecularly Imprinted Polymers Preparation by Computational Simulation-Aided Methods

“…Screening functional monomers/template-monomer ratio/solvent Aspartame [67], pinacolyl methylphosphonate [68], metolachlor deschloro [31], metsulfuron-methyl [32], thiocarbohydrazide [69] Semiempirical method Spartan/SPSS Statistics Screening functional monomers/template-monomer ratio Benzo[a]pyrene [70], tryptophan [71], furosemide [72], buprenorphine [73], hydroxyzine and cetirizine [74], atenolol [75], diazepam [76], metolachlor deschloro [31], metsulfuron-methyl [32], allopurinol [77], methadone [78], clonazepam [79], theophylline [80], ametryn [81], mosapride citrate [82], baicalein [83],…”

Analytical Approaches for the Determination of Buprenorphine, Methadone and Their Metabolites in Biological Matrices

“…Different biological specimens including urine [7,, plasma [13,20,21,35,38,40,[42][43][44][45][46][47][48][49][50][51][52][53][54][55], serum [30,[56][57][58][59], blood [15,18,22,49,[60][61][62][63], nails [64], oral fluid [17,31,55,[65][66][67][68][69], hair [47,[70][71][72], tissue [73,74] and exhaled breath condensate [75,76] have been used for the measurement of BUP, MTD and their metabo...…”