Molecular imprinted polymer with dorzolamide for contact lens applications assisted by computational and experimental design

The main aim of the present study was to prepare a molecularly imprinting polymer for dorzolamide as a potential soft contact lens. A computational protocol was used for molecular imprinting polymers (MIP) and Non-molecular imprinting polymers (NIP) preparation. Physicochemical characteristics of MIP and NIP were determined by using Fourier transform infrared spectroscopy analysis (FTIR), Scanning electron microscopy (SEM), Differential scanning calorimetry (DSC) and Brunauer–emmett–teller (BET). Release profile studies were done by using Franz™ Diffusion Cell. Five isotherm models, including Langmuir, Freundlich, Dubinin-Radushkevich (D-R), Temkin and Hill deboer, were investigated to study adsorption equilibrium. Kinetic parameters were evaluated using the Zero-order model, Pseudo-first order and Pseudo-second order. Results revealed that hydroxyethyl methacrylate (HEMA), methacrylic acid (MAA) and methyl methacrylate (MMA) could be considered suitable monomers to form the elastic network. The molecular imprinting technique increased the loading capacity of hydrogels. The optimized imprinted hydrogels were prepared in 1:3:2:1:34 M ratios of DZD, HEMA, MAA, MMA, and EGDMA, respectively. This molar ratio was obtained with a computational method. SEM, FTIR, DSC and BET of MIP confirmed a high degree of polymerization. The adsorption information was essentially fitted on the Hill DeBoer model (R 2 = 0.9997); maximum sorption capacity was 187.8 mg/g of DZD for MIP and occurred at the weight of the polymer; 50 mg, temperature; of 25 °C and concentration of DZD solution; of 100 mg/L . maximum sorption capacity was 128.4 mg/g of DZD for NIP and occurred at the weight of the polymer; 50 mg, temperature; of 25 °C and concentration of DZD solution; of 30 mg/L. Release profile analysis showed that MIP has a superior control to release DZD, and the release mechanism fits the Peppas model (R 2 = 0.9911). The molecular imprinting method had a substantial impact on loading and releasing DZD from hydrogels. • Glaucoma is the world's second leading cause of blindness after cataracts. • New drug delivery system named MIP prepared to deliver dorzolamide by contact lens. • Quantum mechanical calculations were used to determine the ideal amount and ratio of the major monomers. • Design of Experiments (DOE) were used to find factors influenced in drug loading. • DZD release rate from the MIP was essentially slower with more sustainability than that of the NIP.