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Association of a weakly acidic anti-inflammatory drug (ibuprofen) with a poly(amidoamine) dendrimer as studied by molecular dynamics simulations.
J Phys Chem B. 2009 Aug 06; 113(31):10984-93.JP

Abstract

In this work, we report results from fully atomistic molecular dynamics simulations regarding the associative behavior of a third-generation poly(amidoamine) dendrimer with ibuprofen, a weakly acidic nonsteroidal anti-inflammatory drug, in aqueous solutions and at different pH conditions. Employing a combined static and dynamic approach, we describe the specifics of the complexation/encapsulation of the drug within the dendritic structure. In addition, information regarding the dynamic behavior is provided for the self- and the collective motion of the drug molecules. The detail afforded by the present molecular-level description of the relevant associative mechanisms (i.e., electrostatic complexation, hydrogen-bonding), provides a deeper insight for the interpretation of recent experimental findings regarding the behavior of dendrimer/ibuprofen systems in an aqueous environment.

Authors+Show Affiliations

Physical Chemistry Laboratory, Chemical Engineering Department, Aristotle University of Thessaloniki, 54124 Thessaloniki, Greece.No affiliation info available

Pub Type(s)

Journal Article
Research Support, Non-U.S. Gov't

Language

eng

PubMed ID

19588984

Citation

Tanis, I, and K Karatasos. "Association of a Weakly Acidic Anti-inflammatory Drug (ibuprofen) With a Poly(amidoamine) Dendrimer as Studied By Molecular Dynamics Simulations." The Journal of Physical Chemistry. B, vol. 113, no. 31, 2009, pp. 10984-93.
Tanis I, Karatasos K. Association of a weakly acidic anti-inflammatory drug (ibuprofen) with a poly(amidoamine) dendrimer as studied by molecular dynamics simulations. J Phys Chem B. 2009;113(31):10984-93.
Tanis, I., & Karatasos, K. (2009). Association of a weakly acidic anti-inflammatory drug (ibuprofen) with a poly(amidoamine) dendrimer as studied by molecular dynamics simulations. The Journal of Physical Chemistry. B, 113(31), 10984-93. https://doi.org/10.1021/jp9039176
Tanis I, Karatasos K. Association of a Weakly Acidic Anti-inflammatory Drug (ibuprofen) With a Poly(amidoamine) Dendrimer as Studied By Molecular Dynamics Simulations. J Phys Chem B. 2009 Aug 6;113(31):10984-93. PubMed PMID: 19588984.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - Association of a weakly acidic anti-inflammatory drug (ibuprofen) with a poly(amidoamine) dendrimer as studied by molecular dynamics simulations. AU - Tanis,I, AU - Karatasos,K, PY - 2009/7/11/entrez PY - 2009/7/11/pubmed PY - 2009/11/11/medline SP - 10984 EP - 93 JF - The journal of physical chemistry. B JO - J Phys Chem B VL - 113 IS - 31 N2 - In this work, we report results from fully atomistic molecular dynamics simulations regarding the associative behavior of a third-generation poly(amidoamine) dendrimer with ibuprofen, a weakly acidic nonsteroidal anti-inflammatory drug, in aqueous solutions and at different pH conditions. Employing a combined static and dynamic approach, we describe the specifics of the complexation/encapsulation of the drug within the dendritic structure. In addition, information regarding the dynamic behavior is provided for the self- and the collective motion of the drug molecules. The detail afforded by the present molecular-level description of the relevant associative mechanisms (i.e., electrostatic complexation, hydrogen-bonding), provides a deeper insight for the interpretation of recent experimental findings regarding the behavior of dendrimer/ibuprofen systems in an aqueous environment. SN - 1520-6106 UR - https://www.unboundmedicine.com/medline/citation/19588984/Association_of_a_weakly_acidic_anti_inflammatory_drug__ibuprofen__with_a_poly_amidoamine__dendrimer_as_studied_by_molecular_dynamics_simulations_ L2 - https://doi.org/10.1021/jp9039176 DB - PRIME DP - Unbound Medicine ER -