Computational Modeling and Experimental Facts of Mixed Self- Assembly Systems.

Abstract:

:The formation of liposomes, nanoparticle micelles, and related systems by mixtures of drugs and/or surfactants is of major relevance for the design of drug delivery systems. We can design new systems using different compounds. Traditionally these systems are created by trial and error using experimental data. However, in most cases measuring all the possible combinations represents a extensive work and almost always unaffordable. In this sense, we can use theoretical concepts and develop computational models to predict different physicochemical properties of self-aggregation processes of mixed molecular systems. In a previous work, we developed a new PT-LFER model (Linear Free Energy Relationships, LFER, combined with Perturbation Theory, PT, ideas) for binary systems. The best PT-LFER model found predicted the effects of 25000 perturbations over nine different properties of binary systems. The present work has two parts. Firstly, we carry out an analysis on the new results on the applications and experimental-theoretical studies of binary selfassembled systems. In the second part, we report for the first time, a new experimental-theoretic study of the NaDC-DTAB binary system. For this purpose, we have combined experimental procedures plus physicochemical thermodynamic framework with the PT-LFER model reported in our previous work.

journal_name

Curr Pharm Des

authors

Messina PV,Besada-Porto JM,Rial R,González-Díaz H,Ruso JM

doi

10.2174/1381612822666160513150054

subject

Has Abstract

pub_date

2016-01-01 00:00:00

pages

5249-5256

issue

34

eissn

1381-6128

issn

1873-4286

pii

CPD-EPUB-75686

journal_volume

22

pub_type

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