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Special Issue "Feature Papers to Celebrate Molecules Reaches 20,000 Articles Milestone"

A special issue of Molecules (ISSN 1420-3049).

Deadline for manuscript submissions: 30 June 2020.

Special Issue Editors

Prof. Dr. Diego Muñoz-Torrero
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Guest Editor
Laboratory of Pharmaceutical Chemistry, Faculty of Pharmacy and Food Sciences, and Institute of Biomedicine (IBUB), University of Barcelona, Av. Joan XXIII, 27-31, E-08028 Barcelona, Spain
Interests: multitarget anti-Alzheimer agents; hybrid compounds; cholinesterase inhibitors; amyloid anti-aggregating compounds; BACE-1 inhibitors; antiprotozoan compounds
Special Issues and Collections in MDPI journals
Dr. Joselito P. Quirino
Website
Guest Editor
Australian Centre of Research on Separation Science, School of Physical Science, University of Tasmania, Hobart, Tasmania, Australia
Interests: capillary electrophoresis; liquid chromatography; mass spectrometry; sample concentration; green sample preparation
Special Issues and Collections in MDPI journals
Dr. James W. Gauld
Website
Guest Editor
Department of Chemistry and Biochemistry, University of Windsor, Windsor, Ontario N9B 3P4, Canada
Interests: computational chemistry; quantum mechanics/molecular mechanics; molecular dynamics; docking; catalysis; enzymology; thermochemistry; reaction mechanisms; sulfur biochemistry
Special Issues and Collections in MDPI journals
Prof. Dr. Vadim A. Soloshonok
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Guest Editor
Previous research and teaching experience in Ukraine, Poland, Italy, Japan and USA. Ikerbasque Research Professor at the Department of Organic Chemistry I, University of the Basque Country, UPV/EHU in San Sebastian.
Interests: Organic Chemistry
Prof. Dr. Roman Dembinski
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Guest Editor
Oakland University, Department of Chemistry, 146 Library Drive, Rochester, Michigan 48309-4479, USA
Interests: organic, organometallic, and medicinal chemistry; organic synthesis; nucleosides; heterocycles; alkynes; fluorine and fluorous; cycloisomerizations; cyclizations
Special Issues and Collections in MDPI journals
Dr. Derek J. McPhee

Guest Editor
Senior Director, Technology Strategy, Amyris, Inc., 5885 Hollis St, Suite 100, Emeryville, CA 94608, USA
Interests: organic synthesis; medicinal chemistry; biotechnology
Dr. Arnaud Gautier
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Guest Editor
Institut de Chimie de Clermont-Ferrand (ICCF) - UMR 6296, Campus Universitaire des Cézeaux, 24 avenue Blaise Pascal, TSA 60026, CS 60026, 63178 AUBIERE Cedex, France
Interests: organometallic; click chemistry; stable carbene; biological probe
Special Issues and Collections in MDPI journals
Prof. Dr. Thomas J. Schmidt
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Guest Editor
Institute of Pharmaceutical Biology and Phytochemistry, University of Münster, Corrensstrasse 48, D-48149 Münster, Germany
Interests: natural products; anti-parasitic activity; anti-cancer activity; structure elucidation; spectroscopy; computer-aided structure-activity relationship studies
Prof. Dr. Mark von Itzstein
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Guest Editor
Institute for Glycomics, Gold Coast Campus, Griffith University, Queensland, 4222, Australia
Interests: drug discovery, glycobiology, chemoenzymatic transformations, chemical virology, infectious diseases, cancer
Special Issues and Collections in MDPI journals

Special Issue Information

Dear Colleagues,

To celebrate the recent publication of Molecules’ 20,000th paper, the journal’s Editor in Chief and Guest Editors have teamed up to invite researchers in all the areas of interest covered by Molecules to submit their original research or review articles of the highest quality to celebrate with our readers on this special occasion.

Prof. Dr. Farid Chemat
Prof. Dr. Diego Muñoz-Torrero
Dr. Joselito P. Quirino
Dr. James W. Gauld
Prof. Dr. Vadim A. Soloshonok
Prof. Roman Dembinski
Dr. Derek J. McPhee
Dr. Arnaud Gautier
Dr. Thomas J. Schmidt
Prof. Mark von Itzstein
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 2000 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.

Published Papers (3 papers)

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Editorial

Jump to: Research

Open AccessFeature PaperEditorial
We’ve Come a Long Way, Baby: Announcing a Special Issue to Commemorate the Publication of Molecule’s 20,000th Paper
Molecules 2020, 25(1), 173; https://doi.org/10.3390/molecules25010173 - 31 Dec 2019
Abstract
On behalf of my Section Editor-in-Chief co-author colleagues I am pleased to announce a Special Issue to commemorate the recent publication of Molecules’ 20,000th paper [...] Full article
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Research

Jump to: Editorial

Open AccessArticle
Virtual Screening and the In Vitro Assessment of the Antileishmanial Activity of Lignans
Molecules 2020, 25(10), 2281; https://doi.org/10.3390/molecules25102281 - 12 May 2020
Abstract
Leishmaniasis is endemic in at least 98 countries. Due to the high toxicity and resistance associated with the drugs, we chose lignans as an alternative, due to their favorable properties of absorption, distribution, metabolism, excretion, and toxicity (ADMET). To investigate their leishmanicidal potential, [...] Read more.
Leishmaniasis is endemic in at least 98 countries. Due to the high toxicity and resistance associated with the drugs, we chose lignans as an alternative, due to their favorable properties of absorption, distribution, metabolism, excretion, and toxicity (ADMET). To investigate their leishmanicidal potential, the biological activities of a set of 160 lignans were predicted using predictive models that were built using data for Leishmania major and L. (Viannia) braziliensis. A combined analysis, based on ligand and structure, and several other computational approaches were used. The results showed that the combined analysis was able to select 11 lignans with potential activity against L. major and 21 lignans against L. braziliensis, with multitargeting effects and low or no toxicity. Of these compounds, four were isolated from the species Justicia aequilabris (Nees) Lindau. All of the identified compounds were able to inhibit the growth of L. braziliensis promastigotes, with the most active compound, (159) epipinoresinol-4-O-β-d-glucopyranoside, presenting an IC50 value of 5.39 µM and IC50 value of 36.51 µM for L. major. Our findings indicated the potential of computer-aided drug design and development and demonstrated that lignans represent promising prototype compounds for the development of multitarget drugs against leishmaniasis. Full article
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Open AccessFeature PaperArticle
Search for ABCB1 Modulators Among 2-Amine-5-Arylideneimidazolones as a New Perspective to Overcome Cancer Multidrug Resistance
Molecules 2020, 25(9), 2258; https://doi.org/10.3390/molecules25092258 - 11 May 2020
Abstract
Multidrug resistance (MDR) is a severe problem in the treatment of cancer with overexpression of glycoprotein P (Pgp, ABCB1) as a reason for chemotherapy failure. A series of 14 novel 5-arylideneimidazolone derivatives containing the morpholine moiety, with respect to two different topologies (groups [...] Read more.
Multidrug resistance (MDR) is a severe problem in the treatment of cancer with overexpression of glycoprotein P (Pgp, ABCB1) as a reason for chemotherapy failure. A series of 14 novel 5-arylideneimidazolone derivatives containing the morpholine moiety, with respect to two different topologies (groups A and B), were designed and obtained in a three- or four-step synthesis, involving the Dimroth rearrangement. The new compounds were tested for their inhibition of the ABCB1 efflux pump in both sensitive (parental (PAR)) and ABCB1-overexpressing (MDR) T-lymphoma cancer cells in a rhodamine 123 accumulation assay. Their cytotoxic and antiproliferative effects were investigated by a thiazolyl blue tetrazolium bromide (MTT) assay. For active compounds, an insight into the mechanisms of action using either the luminescent Pgp-Glo™ Assay in vitro or docking studies to human Pgp was performed. The safety profile in vitro was examined. Structure–activity relationship (SAR) analysis was discussed. The most active compounds, representing both 2-substituted- (11) and Dimroth-rearranged 3-substituted (18) imidazolone topologies, displayed 1.38–1.46 fold stronger efflux pump inhibiting effects than reference verapamil and were significantly safer than doxorubicin in cell-based toxicity assays in the HEK-293 cell line. Results of mechanistic studies indicate that active imidazolones are substrates with increasing Pgp ATPase activity, and their dye-efflux inhibition via competitive action on the Pgp verapamil binding site was predicted in silico. Full article
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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: Reaction of diastereomeric sugar-derived sulfites with sterically demanding organometallics: Crystal structure and absolute configuration of (S)-1,2-O-isopropylidene-(5-O-α-D-glucofuranosyl) t-butanesulfinate
Authors: Jozef Drabowicz
Affiliation: Centre of Molecular and Macromolecular Studies, Lodz, Poland
Abstract: The reaction of t-butylmagnesium chlorides with diastereomerically pure (R)-1,2-O-isopropylidene-3,5-O-sulfinyl-α-D-glucofuranose (4) was found to be stopped at the stage of the corresponding, diastereoisomerically pure 1,2-O-isopropylidene-(5-O-α-D-glucofuranosyl) t-butanesulfinate 9 for which the crystal structure and the (S)- absolute configuration was determined by X-ray crystallography. Comparison of the absolute configurations of the starting sulfite, and t-butanesulfinate 9 (which crystallizes in the orthorhombic system, space group P212121, with the single compound molecule present in the asymmetric unit), clearly indicates that the reaction of nucleophilic substitution at the stereogenic sulfur atom in the sulfite 4 occurs with the full inversion of configuration via the trigonal bipyramidal sulfurane intermediate in which both the entering and leaving groups are located in apical positions.

Title: Design and evaluation of anti-coronavirus agents based on molecular interactions
Authors: Kenichi Akaji
Affiliation: Kyoto Pharmaceutical University, Kyoto, Japan

Title: Self-Disproportionation of Enantiomers (SDE): Overview of the phenomenon and suggested SDE-tests to assure accuracy in reporting the experimental data
Authors: Karel D. Klika
Affiliation: NMR spectroscopy, DKFZ, Heidelberg, Germany

Title: 2-Methyloxolane as bio-based, sustainable, and lipophilic solvent to substitute hexane for green extraction of natural products. Properties, applications, and perspectives
Authors: Vincent Rapinel; Ombeline Claux; Maryline Abert Vian; Norbert Patouillard; Laurence Jacques; Farid Chemat
Affiliation: (1) Minakem, F-59944 Dunkerque, France; (2) GREEN Extraction Team, Avignon University, INRA, UMR408, F-84000 Avignon, France;

Title: The potential of high voltage discharges for green solvent extraction of bioactive compounds and aromas from rosemary (Rosmarinus officinalis L.) - computational simulation and experimental methods
Authors: Marinela Nutrizio 1; Jasenka Gajdoš Kljusurić 1; Farid Chemat 2; Zvonimir Marjanović 3; Elena Mikolaj 1; Anet Režek Jambrak 1
Affiliation: 1 Faculty of Food Technology and Biotechnology, University of Zagreb, Zagreb, Croatia 2 Université d´Avignon et des Pays du Vaucluse, Avignon, France 3 Faculty of Chemistry and Technology, University of Split, Split, Croatia
Abstract: Rosemary (Rosmarinus officinalis L.) is a Mediterranean medicinal and aromatic plant widely used due to its valuable bioactive compounds (BACs) and aromas. In this study, high voltage electrical discharge (HVED) was used for recovery of intracellular compounds from dried rosemary leaves. The aim of the study was to evaluate the extraction of BACs and food aromas from rosemary combining an experimental procedure with a theoretical approach using two computational simulation methods - Conductor-like screening model for real solvents (COSMO-RS) software and Hansen solubility parameters (HSP). The optimal HVED parameters were as follows: frequency 100 Hz, pulse width 400 ns, gap between electrodes 15 mm, liquid to solid ratio 50 mL/g, voltage 15 and 20 kV for argon and 20 and 25 kV for nitrogen gas. Green solvents were used, water and ethanol (25% and 50%). The comparison was done with untreated samples, which were extracted by light stirring with same parameters as HVED treatment. The obtained extracts were analysed for physicochemical parameters. Longer treatment time, higher voltage and ethanol content yielded higher phenolic content in HVED extraction, and it was higher for treatment with nitrogen than argon. The computational stimulation methods were confirmed by experimental study, ethanol had higher potential of solubility of BACs and aromas from rosemary compared to water. Results showed that HVED confirmed high potential for extraction of BACs and food aromas from oregano with increased yield of individual compounds and total phenolic and antioxidant properties, compared to untreated samples.

Title: Virtual Screening and in vitro assessment of antileishmanial activity of lignans
Authors: Marcus Scotti
Affiliation: Chemistry Institute, Federal University of Paraíba, Cidade Universitária
Abstract: Leishmaniasis is endemic in at least 98 countries, and more than 20,000 deaths are estimated to occur annually, worldwide, due to complications from the disease. Due to the high toxicity and resistance associated with drugs that are currently used for leishmaniasis treatment, lignans have been explored as an alternative, with fewer side-effects, due to their favorable absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties. To investigate their leishmanicidal potential, the biological activities of a set of 160 lignans were predicted using predictive models that were built using data for Leishmania major and L. (Viannia) braziliensis. A combined analysis, based on ligand and structure, and several other computational approaches were used. In vitro assays were performed using promastigote forms of the two Leishmania species. The results showed that the combined analysis was able to select 11 lignans with potential activity against L. major and 21 lignans against L. braziliensis, with multitargeting effects and low or no toxicity, according to the evaluated parameters. Of these compounds, four were isolated from the species Justicia aequilabris (Nees) Lindau. All of the identified compounds were able to inhibit the growth of L. braziliensis promastigotes, with the most active compound, (03) epipinoresinol-4-O-β-D-glucopyranoside, presenting an IC50 value of 5.39 µM. Compound (03) epipinoresinol-4-O-β-D-glucopyranoside was also the only compound capable of inhibiting the growth of L. major promastigotes, with an IC50 value of 36.51 µM. Taken together, our findings indicated the potential of computer-aided drug design tools during drug design and development and demonstrated that lignans represent promising prototype compounds for the development of multitarget drugs against leishmaniasis.

Title: Bioengineering of cytochrome P450 OleTJE: How does substrate positioning affect the product distributions?
Authors: Fabian Cantu Reinhard; Yen-Ting Lin; Agnieszka Stanczak; Samuel De Visser
Affiliation: Manchester Institute of Biotechnology and Department of Chemical Engineering and Analytical Science, The University of Manchester, 131 Princess Street, Manchester M1 7DN, United Kingdom
Abstract: The cytochromes P450 are versatile enzymes found in all forms of life. Most P450s use dioxygen on a heme center to activate substrates, but one class of P450s utilizes hydrogen peroxide instead. Within the class of P450 peroxygenases, the P450 OleTJE isozyme binds fatty acid substrates and converts them into a range of products through -hydroxylation, -hydroxylation and decarboxylation of the substrate. The latter produces hydrocarbon products and hence can be used as biofuels. The origin of these product distributions are unclear and as such we decided to investigate substrate-positioning in the active site and find out what the effect on substrate activation is. In this work we present a detailed computational study on the wild-type and engineered structures of P450 OleTJE using a combination of density functional theory and quantum mechanics/molecular mechanics methods. We initially explore the wild-type structure with a variety of methods and models and show that various substrate activation transition states are close in energy and hence small perturbations as through the protein may affect product distributions. We then engineered the protein by generating an in silico model of the double mutant Asn242Arg/Arg245Asn that moves the position of an active site Arg residue in the substrate binding pocket that is known to form a salt-bridge with the substrate. The substrate activation by the iron(IV)-oxo heme cation radical species (Compound I) was again studied using QM/MM methods. Dramatic differences in reactivity patterns, barrier heights and structure are seen, which shows the importance of correct substrate positioning in the protein and the effect of the second-coordination sphere on the selectivity and activity of enzymes.

Title: Artemisinin-Derived Dimers from Chemical Perspective
Authors: Svetlana B. Tsogoeva
Affiliation: Institut für Organische Chemie, Friedrich-Alexander Universität Erlangen-Nürnberg, Chemikum, Nikolaus-Fiebiger-Straße 10 91058 Erlangen (Germany)

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