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

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.