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Special Issue "Host-Guest Complexes"

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Physical Chemistry and Chemical Physics".

Deadline for manuscript submissions: 31 August 2019.

Special Issue Editors

Guest Editor
Prof. Dr. Juan C. Mejuto

Department of Physical Chemistry, Faculty of Sciences, University of Vigo, Ourense Campus, E32004 Ourense, Spain
Website | E-Mail
Guest Editor
Prof. Dr. Jesus Simal-Gandara

Department of Analytical and Food Chemistry, Food Science and Technology Faculty, University of Vigo, 32004 Ourense, Spain
Website | E-Mail
Phone: +34-988-387060 (or +34-988-387260)
Fax: +34-988-387001
Interests: Food Science; Food Technology; Analytical Chemistry; Public Health; Biochemistry; Nutrition; Food Quality; Food Safety

Special Issue Information

Dear Colleagues,

Host-guest complexes, also known as inclusion complexes, are supramolecular structures composed of two or more molecules or ions that are maintained through noncovalent interactions.

In this Special Issue, we hope to address both the structural aspects of the formation and stability of these inclusion complexes as well as the energetic aspects associated with them, together with the different instrumental techniques used to characterize them, addressing the aspects related to molecular recognition and conformational switching. Of course, we must also take into account the aspects related to the technological applications of these compounds. In fact, they show important potentialities in topics such as superconductivity phenomena, the design of sensors, and food chemistry, agricultural chemistry, or their applications in matters of the environment.

Prof. Dr. Juan C. Mejuto
Prof. Dr. Jesus Simal-Gandara
Guest Editors

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 papers will be 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. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. 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

  • host-guest complexes conformation and structure
  • inclusion complexes
  • formation and stability
  • cooperativity
  • sensing
  • cyclodextrins
  • calixarenes
  • cucurbiturils
  • porphyrins
  • crown ethers
  • zeolites
  • carcelands

Published Papers (2 papers)

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Research

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Open AccessArticle
Nitropyridine-1-Oxides as Excellent π-Hole Donors: Interplay between σ-Hole (Halogen, Hydrogen, Triel, and Coordination Bonds) and π-Hole Interactions
Int. J. Mol. Sci. 2019, 20(14), 3440; https://doi.org/10.3390/ijms20143440
Received: 29 June 2019 / Revised: 9 July 2019 / Accepted: 11 July 2019 / Published: 12 July 2019
PDF Full-text (2727 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
In this manuscript, we use the primary source of geometrical information, i.e., Cambridge Structural Database (CSD), combined with density functional theory (DFT) calculations (PBE0-D3/def2-TZVP level of theory) to demonstrate the relevance of π-hole interactions in para-nitro substituted pyridine-1-oxides. More importantly, we show that [...] Read more.
In this manuscript, we use the primary source of geometrical information, i.e., Cambridge Structural Database (CSD), combined with density functional theory (DFT) calculations (PBE0-D3/def2-TZVP level of theory) to demonstrate the relevance of π-hole interactions in para-nitro substituted pyridine-1-oxides. More importantly, we show that the molecular electrostatic potential (MEP) value above and below the π–hole of the nitro group is largely influenced by the participation of the N-oxide group in several interactions like hydrogen-bonding (HB) halogen-bonding (XB), triel bonding (TrB), and finally, coordination-bonding (CB) (N+–O coordinated to a transition metal). The CSD search discloses that p-nitro-pyridine-1-oxide derivatives have a strong propensity to participate in π-hole interactions via the nitro group and, concurrently, N-oxide group participates in a series of interactions as electron donor. Remarkably, the DFT calculations show from strong to moderate cooperativity effects between π–hole and HB/XB/TrB/CB interactions (σ-bonding). The synergistic effects between π-hole and σ-hole bonding interactions are studied in terms of cooperativity energies, using MEP surface analysis and the Bader’s quantum theory of atoms in molecules (QTAIM). Full article
(This article belongs to the Special Issue Host-Guest Complexes)
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Review

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Open AccessReview
Macrocyclic Compounds for Drug and Gene Delivery in Immune-Modulating Therapy
Int. J. Mol. Sci. 2019, 20(9), 2097; https://doi.org/10.3390/ijms20092097
Received: 2 April 2019 / Revised: 24 April 2019 / Accepted: 25 April 2019 / Published: 28 April 2019
PDF Full-text (3430 KB) | HTML Full-text | XML Full-text
Abstract
For decades, macrocyclic compounds have been widely applied in various fields owing to essential physicochemical properties such as their rigid cyclic structures, geometric dimensions (diameter and height), hydrophobic cavity, and hydrophilic interface. This review is an attempt to summarize various research accomplishments involving [...] Read more.
For decades, macrocyclic compounds have been widely applied in various fields owing to essential physicochemical properties such as their rigid cyclic structures, geometric dimensions (diameter and height), hydrophobic cavity, and hydrophilic interface. This review is an attempt to summarize various research accomplishments involving macrocyclic compounds for drug and gene delivery in immune-modulating therapies: the structures and benefits of main host molecules, their mechanisms regulating the immune system from cell uptake to activation of dendritic cells and T helper lymphocytes, as well as their potential immunotherapy for different diseases. Macrocyclic compounds including cucurbiturils (CBs), calixarenes, pillararenes, cyclodextrins (CyDs), macrocyclic peptides and metallo-supramolecular compounds, have their own unique physicochemical properties and functional derivatizations that enable to improve the biocompatibility, responsiveness to stimuli, and effectiveness of immune-modulating therapy. Based on abundant clarifications of the biological immunity mechanisms, representative constructions of macrocyclic compounds for immune therapies have been conducted for the investigation of treatment of different diseases including cancer, atherosclerosis, Niemann-Pick type C1 disease (NPC1), diabetes, and inflammations. Although there are critical challenges that remain to be conquered, we believe the future of macrocyclic compounds in the immune-modulating therapy must be bright. Full article
(This article belongs to the Special Issue Host-Guest Complexes)
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Figure 1

Planned Papers

The below list represents only planned manuscripts. Some of these manuscripts have not been received by the Editorial Office yet. Papers submitted to MDPI journals are subject to peer-review.

Title: Inclusion complexes of C70 with γ-cyclodextrins: A Molecular Dynamics study of this photodynamic sensitizer for a cancer cell

Author: Giuseppina Raffaini et al.

Title: Luminescent chemosensors based on the arene-cyclodexrtin inclusion complexes

Author: Vitaly Avakyan et al.

Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
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