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Abstract: The hydrogen bonding interactions between letrozole (Let) anticancer drug and three copolymers of methacrylic acid-trimethylolpropane trimethacrylate (M1-M3 as molecular imprinted polymers) were studied using density functional theory (DFT) at both B3LYP and B3PW91 levels. The binding energies were corrected for the basis set superposition error (BSSE) and zero-point vibrational energies (ZPVE) so that the most negative Δ E binding. were measured for compounds 7 and 8 formed between M1 copolymer and endocyclic N1 and N2 atoms of drug, respectively. Also, among complexes 13-15 in which two copolymers were contributed in the formation of O-H...N bonds with the drug, compound 13 (containing two M1 copolymers) showed the highest Δ E binding value. The interactions of all copolymers with drug were exergonic (spontaneous interaction) and exothermic. The QTAIM data supported the covalent character of the C-N, C-H, N-N, C-O, O-H and O-H...N bonds, the intermediate nature of C...N and C=O bonds while the electrostatic character of C-H...O, HC...HC and CH...N interactions. According to the Δ E binding , Δ G interaction and Δ H interaction values, it was suggested that t complexes 7 and 8 (among two particles systems) as well as complex 13 (among three particles systems) can be the most promising drug delivery systems
Template and target information: letrozole, Let
Author keywords: DFT calculation, copolymer, anticancer letrozole drug, hydrogen bonding, molecular imprinted polymer