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Special Issue "Macrocycles as Catalysts and Drug Carriers"

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Biochemistry".

Deadline for manuscript submissions: 31 March 2021.

Special Issue Editors

Prof. Dr. Zyryanov Grigoriy
Website
Guest Editor
1. Ya. Postovskiy Institute of Organic Synthesis, Ural Division of the Russian Academy of Sciences, 22 S. Kovalevskoy Street, 620219 Yekaterinburg, Russian Federation 2. Ural Federal University, 19 Mira Street, 620002, Yekaterinburg, Russian Federation
Interests: Molecular recognition; photochemistry; green chemistry; (aza)pyridines; lantahanide chelates; CH-functionalization; (hetero)macrocycles
Dr. Sougata Santra

Guest Editor
Ural Federal University, 19 Mira Street, 620002, Yekaterinburg, Russian Federation
Interests: Green chemistry, (aza)pyridines, lantahanide chelates, CH-functionalization, (hetero)macrocycles, molecular recognition, drug candidates

Special Issue Information

Dear Colleagues,

Naturally occurring and synthetic macrocyclic compounds possess tunable physic-chemical properties as well as intriguing host–guest properties which are controlled by both peripheral substitution and inner cavity size. Progress in the synthesis and fundamental understanding of host–guest properties has led to significant advances in the creation of macrocycle-based materials for various medicinal and catalytic applications.

For these applications, it is important to design and synthesize macrocycles which have great potential to interact with both various biological targets and organic/inorganic molecules, architectures, or metal NPs through supramolecular (self-)assembly by means of noncovalent interactions including encapsulation, hydrogen bonding, pi-stacking, and electrostatic interactions.

In this respect, new macrocycles and macrocycle-based materials with the ability to support, transport, and release drug molecules, macrocycles, and materials for bioimaging and theranostics as well as macrocycles with the ability to support various catalysts for catalyzing chemical reactions are attracting the increasing interest of the world scientific community.

This Special Issue welcomes the submission of original research papers or comprehensive reviews that describe significant advances in macrocyclic hosts, macrocyclic druglike molecules, or macrocycle-based hybrid materials and composites in terms of their applications as drug delivery systems, catalysts, materials for bioimaging or theranostic, nano(bio)materials for personal medicine, and other aspects.

Subtopics:

  1. Pre- and post-modification of macrocycles with ionic and nonionic groups for the enhanced encapsulation and/or controlled release of drugs and/or for improved catalytic activity
  2. Druglike (metallo)macrocycles
  3. Encapsulation and (photo)controlled release of therapeutic agents
  4. (Metallo)macrocyclic agents for photodynamic therapy
  5. Macrocycle-supported metal NPs for medicinal and catalytic applications
  6. Macrocycle-based nanocomposites for medicinal and catalytic applications
  7. (Photo)catalytic effects and (photo)catalytic activity

Prof. Dr. Zyryanov Grigoriy
Dr. Sougata Santra
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

  • cyclodextrins
  • cucurbiturils
  • calixarenes
  • pillararenes
  • resorcinarenes
  • cycloparaphenylenes
  • (metallo)porphyrins/phthalocyanines
  • cyclic peptides
  • (element)crown ethers
  • (aza)pyridine-based macrocycles

Published Papers (2 papers)

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Research

Open AccessArticle
Enhancing the Physiochemical Properties of Puerarin via L-Proline Co-Crystallization: Synthesis, Characterization, and Dissolution Studies of Two Phases of Pharmaceutical Co-Crystals
Int. J. Mol. Sci. 2021, 22(2), 928; https://0-doi-org.brum.beds.ac.uk/10.3390/ijms22020928 - 18 Jan 2021
Abstract
Puerarin (PUE) is a Chinese traditional medicine known to enhance glucose uptake into the insulin cells to downregulate the blood glucose levels in the treatment of type II diabetes. Nevertheless, the bioavailability of pristine PUE is limited due to its poor solubility and [...] Read more.
Puerarin (PUE) is a Chinese traditional medicine known to enhance glucose uptake into the insulin cells to downregulate the blood glucose levels in the treatment of type II diabetes. Nevertheless, the bioavailability of pristine PUE is limited due to its poor solubility and low intestinal permeability. In this work, we demonstrate that the solubility of PUE can be significantly enhanced via its co-crystallization with L-Proline (PRO). Two crystalline phases, namely, the solvate-free form [PUE][PRO] (I) and the solvated form [PUE]2[PRO]∙EtOH∙(H2O)2 (II) are isolated. These two phases are characterized by single-crystal X-ray diffraction (SCXRD), powder X-ray diffraction (PXRD), Fourier-transformed infrared (FT-IR) spectra, nuclear magnetic resonance (NMR), and thermogravimetric analysis in association with differential scanning calorimetry (TGA-DSC). The solubility and dissolution rate of both I and II in water, gastrointestinal tract at pH 1.2, and phosphate buffer at pH 6.8 indicates a nearly doubled increase as compared to the pristine PUE. 3-(4,5-Dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) assay of pristine PUE, I and II against murine colon cancer cell lines CT-26 and human kidney cell lines HEK-293 indicated that neither compound exhibits obvious cytotoxicity after 24 h. This work showcases that the readily available and biocompatible PRO can be a promising adjuvant to enhance the physicochemical properties of PUE toward orally administered drug formulation with improved pharmacokinetics. Full article
(This article belongs to the Special Issue Macrocycles as Catalysts and Drug Carriers)
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Open AccessArticle
On the Single-Crystal Structure of Tenofovir Alafenamide Mono-Fumarate: A Metastable Phase Featuring a Mixture of Co-Crystal and Salt
Int. J. Mol. Sci. 2020, 21(23), 9213; https://0-doi-org.brum.beds.ac.uk/10.3390/ijms21239213 - 03 Dec 2020
Abstract
Tenofovir alafenamide (TAF) is a prodrug of tenofovir as a potent nucleotide reverse transcriptase inhibitor. It serves as the key component of Genvoya® for the first-line treatment of human immunodeficiency virus infection (HIV) and is the active component of Vemlidy® for [...] Read more.
Tenofovir alafenamide (TAF) is a prodrug of tenofovir as a potent nucleotide reverse transcriptase inhibitor. It serves as the key component of Genvoya® for the first-line treatment of human immunodeficiency virus infection (HIV) and is the active component of Vemlidy® for the treatment of chronic hepatitis B. Vemlidy® is also a monotherapeutic regimen formulated as TAF hemifumarate (1; TAF:fumarate = 2:1). In this work, we report for the first time the single-crystal structure of TAF fumarate hemihydrate (2, TAF:fumarate:H2O = 2:2:1). Compound 2 is initially documented as a salt in which one proton of the fumaric acid migrates to the amine group of the adenine moiety in TAF. It was recently proposed that ca. 20–30% proton is transferred to the N atom on the aromatic adenine backbone. We herein provide definitive single-crystal X-ray diffraction results to confirm that 2, though phase pure, is formed as a mixture of co-crystal (75%) and salt (25%). It features two pairs of TAF fumarates, wherein one of the four H atoms on the fumaric acid is transferred to the N atom of the adjacent adenine moiety while the other three carboxylates remain in their intrinsic acid form. Compound 2 is a metastable phase during the preparation of 1 and can be isolated by halting the reaction during the refluxing of TAF and fumaric acid in acetonitrile (MeCN). Our report complements the previous characterizations of TAF monofumarate, and its elusive structural patterns are finally deciphered. Full article
(This article belongs to the Special Issue Macrocycles as Catalysts and Drug Carriers)
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