MIPs logo MIPdatabase      MIP2024 Conference banner, website is now open, register on site for important updates   
Custom Search
Reference type: Journal
Authors: Kazemi S, Daryani AS, Abdouss M, Shariatinia Z
Article Title: DFT computations on the hydrogen bonding interactions between methacrylic acid-trimethylolpropane trimethacrylate copolymers and letrozole as drug delivery systems.
Publication date: 2016
Journal: Journal of Theoretical and Computational Chemistry
Volume: 15
Issue: (2)
Page numbers: ArticleNo1650015.
DOI: 10.1142/S0219633616500152

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


  Mister Benzene Comic Strip greetings card  Chemistry peptide mug  Beach bunny periodic table shirt






 

Join the Society for Molecular Imprinting
Logo of the Society for Molecular Imprinting

New items RSS feed
new items RSS feed  View latest updates

Sign-up for e-mail updates:
Choose between receiving an occasional newsletter or more frequent e-mail alerts.
Click here to go to the sign-up page.


Is your name elemental or peptidic? Enter your name and find out by clicking either of the buttons below!
Other products you may like:
view listings for MIP books on eBay:



Mickey Mouse 90th Anniversary banner