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Special Issue "Cyclodextrins and Their Derivatives: A Basis for New Drug Formulations"

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

Deadline for manuscript submissions: 30 June 2022.

Special Issue Editors

Prof. Dr. Thomas Mavromoustakos
E-Mail Website
Guest Editor
Department of Chemistry, National & Kapodistrian University of Athens, Athens, Greece
Interests: hypertension; structure elucidation; nuclear magnetic resonance; spectroscopy; NMR spectroscopy; medicinal and pharmaceutical chemistry; molecular modeling; Raman spectroscopy; DSC; NMR structure elucidation
Dr. Andreas Tzakos
E-Mail Website
Guest Editor
Department of Chemistry, University of Ioannina, Ioannina, Greece
Interests: development of tumor-homing and tumor-responsive drug delivery vehicles as theranostics; drug formulations and prodrugs; development of imaging agents for visualizing and charting cellular compartments; pharmacokinetics (LC-MS, HPLC-based) and bioactivity evaluation; design and development of cancer diagnostics and theranostics; development of tumor-homing probes equipped with multimodal imaging agents (for MRI, in vivo near-infrared I & II optical imaging, and SPECT/PET probes)
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Georgia N. Valsami
E-Mail Website
Guest Editor
Department of Pharmacy, National & Kapodistrian University of Athens, Athens, Greece
Interests: drug-protein binding; drug-cyclodextrins interaction, characterization and effect on drug solubility/dissolution/absorption; Development and in vitro-in vivo evaluation of novel dosage forms with optimized absorption (GI/nasal/pulmonary); PK/PD studies and dosage individualization

Special Issue Information

Dear Colleagues,

As Guest Editors, we would like to announce a Special Issue entitled “Cyclodextrins and their Derivatives. A Basis for New Drug Formulations”. This Special Issue will collect communications, research articles, and high-quality review papers in the research fields relating to cyclodextrins, cyclodextrin derivatives, and drug–cyclodextrin interactions, for application in drug formulation developments. We kindly encourage research groups working in various areas of pharmaceutical technology, biopharmaceutics, medicinal and pharmaceutical chemistry, and chemical biology to make contributions to this Special Issue involving, but not restricted to: trends in novel cyclodextrin/cyclodextrin derivatives development, drug–cyclodextrin interactions, applications for novel drug formulations, repurposing of known drug entities through the development of new dosage forms for different routes of administration, pulmonary, nasal, transdermal, etc., and evaluation in vitro/ex vivo/in vivo. In addition, researchers are encouraged to submit articles or reviews that include existing and new methodologies suitable for studying drug–cyclodextrin interactions. The molecular nature of these interactions is critical for rational drug design. Reviews outlining the advantages and disadvantages of existing formulations are also welcome. Furthermore, research articles and review papers on cyclodextrin design, development, and characterization for application in drug design are also suitable for this Special Issue.

Prof. Dr. Thomas Mavromoustakos
Prof. Dr. Andreas G. Tzakos
Prof. Dr. Georgia N. Valsami
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. 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 2300 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

  • cyclodextrin design/development/characterization
  • drug–cyclodextrin interactions/formulations
  • analytical methodologies for drug–cyclodextrin interactions/structure elucidation
  • in vitro/ex vivo/in vivo evaluation
  • other routes of drug administration (nasal, pulmonary, transdermal, etc.)

Published Papers (3 papers)

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Research

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Article
Molecular Dynamic Simulation Analysis on the Inclusion Complexation of Plumbagin with β-Cyclodextrin Derivatives in Aqueous Solution
Molecules 2021, 26(22), 6784; https://doi.org/10.3390/molecules26226784 - 10 Nov 2021
Viewed by 409
Abstract
Stable encapsulation of medically active compounds can lead to longer storage life and facilitate the slow-release mechanism. In this work, the dynamic and molecular interactions between plumbagin molecule with β-cyclodextrin (BCD) and its two derivatives, which are dimethyl-β-cyclodextrin (MBCD), and 2-O-monohydroxypropyl-β-cyclodextrin [...] Read more.
Stable encapsulation of medically active compounds can lead to longer storage life and facilitate the slow-release mechanism. In this work, the dynamic and molecular interactions between plumbagin molecule with β-cyclodextrin (BCD) and its two derivatives, which are dimethyl-β-cyclodextrin (MBCD), and 2-O-monohydroxypropyl-β-cyclodextrin (HPBCD) were investigated. Molecular dynamics simulations (MD) with GLYCAM-06 and AMBER force fields were used to simulate the inclusion complex systems under storage temperature (4 °C) in an aqueous solution. The simulation results suggested that HPBCD is the best encapsulation agent to produce stable host–guest binding with plumbagin. Moreover, the observation of the plumbagin dynamic inside the binding cavity revealed that it tends to orient the methyl group toward the wider rim of HPBCD. Therefore, HPBCD is a decent candidate for the preservation of plumbagin with a promising longer storage life and presents the opportunity to facilitate the slow-release mechanism. Full article
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Article
On the Interactions of Melatonin/β-Cyclodextrin Inclusion Complex: A Novel Approach Combining Efficient Semiempirical Extended Tight-Binding (xTB) Results with Ab Initio Methods
Molecules 2021, 26(19), 5881; https://doi.org/10.3390/molecules26195881 - 28 Sep 2021
Cited by 2 | Viewed by 640
Abstract
Melatonin (MT) is a molecule of paramount importance in all living organisms, due to its presence in many biological activities, such as circadian (sleep–wake cycle) and seasonal rhythms (reproduction, fattening, molting, etc.). Unfortunately, it suffers from poor solubility and, to be used as [...] Read more.
Melatonin (MT) is a molecule of paramount importance in all living organisms, due to its presence in many biological activities, such as circadian (sleep–wake cycle) and seasonal rhythms (reproduction, fattening, molting, etc.). Unfortunately, it suffers from poor solubility and, to be used as a drug, an appropriate transport vehicle has to be developed, in order to optimize its release in the human tissues. As a possible drug-delivery system, β-cyclodextrin (βCD) represents a promising scaffold which can encapsulate the melatonin, releasing when needed. In this work, we present a computational study supported by experimental IR spectra on inclusion MT/βCD complexes. The aim is to provide a robust, accurate and, at the same time, low-cost methodology to investigate these inclusion complexes both with static and dynamic simulations, in order to study the main actors that drive the interactions of melatonin with β-cyclodextrin and, therefore, to understand its release mechanism. Full article
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Review

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Review
Melatonin/Cyclodextrin Inclusion Complexes: A Review
Molecules 2022, 27(2), 445; https://doi.org/10.3390/molecules27020445 - 10 Jan 2022
Viewed by 157
Abstract
Melatonin (MLT) is involved in many functions of the human body, mainly in sleeping-related disorders. It also has anti-oxidant potential and has been proven very effective in the treatment of seasonal affective disorders (SAD), which afflict some people during short winter days. Melatonin [...] Read more.
Melatonin (MLT) is involved in many functions of the human body, mainly in sleeping-related disorders. It also has anti-oxidant potential and has been proven very effective in the treatment of seasonal affective disorders (SAD), which afflict some people during short winter days. Melatonin has been implicated in a range of other conditions, including Parkinson’s disease, Alzheimer’s and other neurological conditions, and in certain cancers. Its poor solubility in water leads to an insufficient absorption that led scientists to investigate MLT inclusion in cyclodextrins (CDs), as inclusion of drugs in CDs is a way of increasing the solubility of many lipophilic moieties with poor water solubility. The aim of this review is to gather all the key findings on MLT/CD complexes. The literature appraisal concluded that MLT inclusion leads to a 1:1 complex with the majority of CDs and increases the solubility of the hormone. The interactions of MLT with CDs can be studied by a variety of techniques, such as NMR, FT-IR, XRD and DCS. More importantly, the in vivo experiments showed an increase in the uptake of MLT when included in a CD. Full article
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