An update on the use of molecular modeling in dendrimers design for biomedical applications: are we using its full potential?
Expert Opin Drug Discov
; 15(9): 1015-1024, 2020 09.
Article
em En
| MEDLINE
| ID: mdl-32452244
ABSTRACT
INTRODUCTION:
Dendrimers are well-defined hyperbranched polymers built from a variety of different monomers and with tuneable properties that make them suitable for different biomedical applications. Their three-dimensional (3D) structure cannot be usually determined experimentally due to their inherent nature of repeating patterns in the topology, failure to crystalize, and/or high flexibility. Therefore, their conformations and interactions at the atomistic level can be studied only by using computational chemistry methods, including molecular dynamics, Monte Carlo simulations, and molecular docking. AREAS COVERED In this review, the methods that could be utilized in computer-aided dendrimer design are considered, providing a list of approaches to generate initial 3D coordinates and selected examples of applications of relevant molecular modeling methods. EXPERT OPINION Computational chemistry provides an invaluable set of tools to study dendrimers and their interactions with drugs and biological targets. There is a gap in the software development that is dedicated to study of these highly variable and complex systems that could be overcome by the integration of already established approaches for topology generation and open source molecular modeling libraries. Furthermore, it would be highly beneficial to collate already built 3D models of various dendrimers with corresponding relevant experimental data.Palavras-chave
Texto completo:
1
Base de dados:
MEDLINE
Assunto principal:
Modelos Moleculares
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Desenho Assistido por Computador
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Dendrímeros
Idioma:
En
Ano de publicação:
2020
Tipo de documento:
Article