Investigation of Host-Guest Interactions Between Polyester Dendrimers and Ibuprofen Using Density Functional Theory (Dft)

Investigation of Host-Guest Interactions Between Polyester Dendrimers and Ibuprofen Using Density Functional Theory (Dft) Publisher

Bazyaridelavar S¹ ; Badalkhanikhamseh F¹ ; Ebrahimhabibi A^{2, 3} ; Hadipour NL¹

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1. Department of Physical Chemistry, Tarbiat Modares University, Tehran, Iran
2. Biosensor Research Center, Endocrinology and Metabolism Molecular-Cellular Sciences Institute, Tehran University of Medical Sciences, Tehran, Iran
3. Endocrinology and Metabolism Research Center, Endocrinology and Metabolism Clinical Sciences Institute, Tehran University of Medical Sciences, Tehran, Iran

Source: Computational and Theoretical Chemistry Published:2020

Abstract

Polyester dendrimers are mostly non-toxic and this advantage besides biodegradability gives them a great chance of success in the field of drug delivery. This study investigates electronic and structural characteristics of ibuprofen complexation with polyester G1 dendrimer using DFT calculations. Optimized structural geometries, interaction energies, NMR, NBO, and AIM analyses, revealed that the stability of G1:Ibu complex could be attributed to the intermolecular hydrogen bonds formed between the functional groups of polyester G1 dendrimer and ibuprofen molecule. All calculations were repeated using a self-consistent reaction field (SCRF) and polarizable continuum model (PCM) to consider implicit solvent effects and the outcomes were in line with gas phase calculations. © 2020 Elsevier B.V.

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Azadeh Ebrahim-Habibi (4)

Mehdi Shafee Ardestani (3)

Style	Citing Format
MLA	Bazyaridelavar S, et al.. "Investigation of Host-Guest Interactions Between Polyester Dendrimers and Ibuprofen Using Density Functional Theory (Dft)." Computational and Theoretical Chemistry, vol. 1189, no. , 2020, pp. -.
APA	Bazyaridelavar S, Badalkhanikhamseh F, Ebrahimhabibi A, Hadipour NL (2020). Investigation of Host-Guest Interactions Between Polyester Dendrimers and Ibuprofen Using Density Functional Theory (Dft). Computational and Theoretical Chemistry, 1189(), -.
Chicago	Bazyaridelavar S, Badalkhanikhamseh F, Ebrahimhabibi A, Hadipour NL. "Investigation of Host-Guest Interactions Between Polyester Dendrimers and Ibuprofen Using Density Functional Theory (Dft)." Computational and Theoretical Chemistry 1189, no. (2020): -.
Harvard	Bazyaridelavar S et al. (2020) 'Investigation of Host-Guest Interactions Between Polyester Dendrimers and Ibuprofen Using Density Functional Theory (Dft)', Computational and Theoretical Chemistry, 1189(), pp. -.
Vancouver	Bazyaridelavar S, Badalkhanikhamseh F, Ebrahimhabibi A, Hadipour NL. Investigation of Host-Guest Interactions Between Polyester Dendrimers and Ibuprofen Using Density Functional Theory (Dft). Computational and Theoretical Chemistry. 2020;1189():-.
BibTex	@article{ author = {Bazyaridelavar S and Badalkhanikhamseh F and Ebrahimhabibi A and Hadipour NL}, title = {Investigation of Host-Guest Interactions Between Polyester Dendrimers and Ibuprofen Using Density Functional Theory (Dft)}, journal = {Computational and Theoretical Chemistry}, volume = {1189}, number = {}, pages = {-}, year = {2020} }
RIS	TY - JOUR AU - Bazyaridelavar S AU - Badalkhanikhamseh F AU - Ebrahimhabibi A AU - Hadipour NL TI - Investigation of Host-Guest Interactions Between Polyester Dendrimers and Ibuprofen Using Density Functional Theory (Dft) JO - Computational and Theoretical Chemistry VL - 1189 IS - SP - EP - PY - 2020 ER -

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