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Macromolecular Self-Assembly in Therapeutics

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Materials Chemistry".

Deadline for manuscript submissions: closed (31 July 2021) | Viewed by 2586

Special Issue Editor


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Guest Editor
Laboratory of Pharmaceutical Nanomaterials Science, Department of Materials Science and Engineering, Technion-Israel Institute of Technology, Haifa 3200003, Israel
Interests: biomaterials; drugs; polymers; small-molecule drug and polymer self-assembly; polymeric nanoparticles; polymeric micelles; hybrid ceramic–polymer nanomaterials; pharmaceutical materials science; drug delivery and targeting; mucosal drug delivery; nanomedicine; pediatric cancer
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Special Issue Information

Dear Colleagues, 

Self-assembly is the spontaneous and often reversible organization of molecules into supramolecular structures through noncovalent bonds, and it is a ubiquitous phenomenon at different hierarchical levels of biological organization. From small molecules, amino acids, and peptides to carbohydrates, lipids, proteins, and genes, self-assembled systems are formed with precision and flexibility and play a key role in the life gestation and maintenance at all levels of evolution, from viruses and bacteria to eukaryotic systems. 

Over the years, researchers have been inspired by self-assembled structures in nature and desgined and produced simplified artificial nanostructures with predictable and adjustable properties and utilized them to develop advanced therapeutic systems. Liposomes that mimic the cell membrane structure are a good example of this. They can host a broad spectrum of hydrophilic and hydrophobic drugs in the aqueous core and the lipid bilayer and change their biodistribution. The ability to design and adjust molecular properties of polymers such as molecular weight, chain architecture, the blocks’ arrangement along the chain, charge, and hydrophilic–lipophilic balance have led to the development of polymeric micelles and other self-assembled nanoparticles that display hydrophobic and hydrophobic domains. Polyion complex micelles are nanostructures formed through electrostatic interactions between polymers with different charge and the cargo. An advantage of polymeric micelles with respect to conventional ones is that they are much more physically stable and disassemble at a slower rate when the concnetration is below the critical micellar concentration. Polymeric micelles are among the most popular nanotechnology platforms for drug delivery and show great clinical promise. Polymeric micelles are mainly involved to encapsulate hydrophobic cargos, while self-assembled polymeric vesicles (known as polymersomes) resemble the structure of liposomes, and thus, they can encapsulate drugs with different aqueous solubility.

This Special Issue aims to cover the most recent applications of self-assembled macromolecular systems as carriers of small-molecule drugs, proteins, and genes in pharmaceutical research and dveelopment. Submissions are welcome but not limited to the topics listed below. Types of contributions to this Special Isssue can be full research articles, short communications, and reviews focusing on the self-assembled polymeric nanoparticles in therapeutics. 

  • Liposomes
  • Polymeric micelles
  • Polymersomes
  • Polyelectrolyte complexes
  • Stereocomplexes 

Prof. Alejandro Sosnik
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • Lipids
  • Polymers
  • Macromolecular self-assembly
  • Drug delivery
  • Nanomedicine

Published Papers (1 paper)

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Research

12 pages, 4120 KiB  
Article
Molecular Dynamic Simulation Search for Possible Amphiphilic Drug Discovery for Covid-19
by Umer Daood, Divya Gopinath, Malikarjuna Rao Pichika, Kit-Kay Mak and Liang Lin Seow
Molecules 2021, 26(8), 2214; https://doi.org/10.3390/molecules26082214 - 12 Apr 2021
Viewed by 2130
Abstract
To determine whether quaternary ammonium (k21) binds to Severe Acute Respiratory Syndrome–Coronavirus 2 (SARS-CoV-2) spike protein via computational molecular docking simulations, the crystal structure of the SARS-CoV-2 spike receptor-binding domain complexed with ACE-2 (PDB ID: 6LZG) was downloaded from RCSB PD and prepared [...] Read more.
To determine whether quaternary ammonium (k21) binds to Severe Acute Respiratory Syndrome–Coronavirus 2 (SARS-CoV-2) spike protein via computational molecular docking simulations, the crystal structure of the SARS-CoV-2 spike receptor-binding domain complexed with ACE-2 (PDB ID: 6LZG) was downloaded from RCSB PD and prepared using Schrodinger 2019-4. The entry of SARS-CoV-2 inside humans is through lung tissues with a pH of 7.38–7.42. A two-dimensional structure of k-21 was drawn using the 2D-sketcher of Maestro 12.2 and trimmed of C18 alkyl chains from all four arms with the assumption that the core moiety k-21 was without C18. The immunogenic potential of k21/QA was conducted using the C-ImmSim server for a position-specific scoring matrix analyzing the human host immune system response. Therapeutic probability was shown using prediction models with negative and positive control drugs. Negative scores show that the binding of a quaternary ammonium compound with the spike protein’s binding site is favorable. The drug molecule has a large Root Mean Square Deviation fluctuation due to the less complex geometry of the drug molecule, which is suggestive of a profound impact on the regular geometry of a viral protein. There is high concentration of Immunoglobulin M/Immunoglobulin G, which is concomitant of virus reduction. The proposed drug formulation based on quaternary ammonium to characterize affinity to the SARS-CoV-2 spike protein using simulation and computational immunological methods has shown promising findings. Full article
(This article belongs to the Special Issue Macromolecular Self-Assembly in Therapeutics)
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