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Special Issue "Present and Future of Medicinal Chemistry Research: A Young Researchers’ Perspective"

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

Deadline for manuscript submissions: 30 November 2018

Special Issue Editors

Guest Editor
Dr. Marta Barniol-Xicota

Laboratory of Chemical Biology, Department of Cellular and Molecular Medicine, KU Leuven - University of Leuven. Herestraat 49, box 802, 3000 Leuven, Belgium
Website | E-Mail
Interests: medicinal chemistry; chemical probes; membrane proteins; SMALPS; malaria; rhomboid proteases; peptide chemistry; druggability; drug design
Guest Editor
Dr. Marta Ruiz Santa Quiteria Saavedra

Organic Molecular Materials, Department of Organic Chemistry, Universidad Complutense de Madrid, Avda/ Complutense s/n, 28040 Madrid, Spain
E-Mail
Interests: medicinal chemistry; protein–protein interactions; leishmaniasis; peptide synthesis; drug discovery; fullerenes; HIV
Guest Editor
Prof. Dr. Diego Muñoz-Torrero

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
Website | E-Mail
Interests: multitarget anti-Alzheimer agents; hybrid compounds; cholinesterase inhibitors; amyloid anti-aggregating compounds; BACE-1 inhibitors; antiprotozoan compounds

Special Issue Information

Dear Colleagues,

With the main aim of sharing the latest medicinal chemistry research results, giving voice to young researchers, the young division of the Spanish Medicinal Chemistry Society (SEQT) initiated, four years ago, a series of conferences, where post-doc, pre-doc, Master’s degree, and Bachelor’s degree students were given the opportunity to present and discuss their research results in a top-level scientific environment. Since the first edition in 2014, the SEQT young division symposium (SJI-SEQT) has been gaining attention, as well as participation, to become, in the upcoming fifth edition, a hallmark for young medicinal chemistry researchers in Spain, but also all over the globe. The V Conference of the SEQT young division (SJI-SEQT-2018) will be held in Madrid on June 22, 2018, at the Spanish National Research Council (CSIC) headquarters, with registration being open, not only for junior, but also senior, researchers. All in all, SJI-SEQT-2018 will bring together senior, renowned scientists and young, highly motivated researchers in a one-day dynamic event that fosters networking, new collaborations, and excellent science (more details can be found at http://www.seqt.org/es/eventos/symposium-jovenes/).

As a further step to increase the involvement of young medicinal chemists in the communication of their research results, we have set up this Special Issue of Molecules, where we want to collect original research articles, short communications and reviews on any topic related to medicinal chemistry, in which young researchers play a prominent role (first author and/or corresponding author, shared or not with a senior author). This Special Issue is open to contributions beyond the SJI-SEQT-2018. All submissions to this Special Issue will benefit from a 20% discount over the publication fee.

For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on the website.

Dr. Marta Barniol-Xicota
Dr. Marta Ruiz Santa Quiteria Saavedra
Prof. Dr. Diego Muñoz-Torrero
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 monthly 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 1800 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

  • drug design/delivery
  • organic synthesis
  • peptide chemistry
  • chemical biology
  • computational chemistry
  • pharmacology and ADME
  • molecular biology
  • biochemistry
  • new therapeutic targets
  • structure, function, and interactions of proteins
  • protein-protein interactions
  • natural products
  • structural analysis
  • nucleic acids chemistry
  • new bioactive scaffolds
  • nanomaterials and biomaterials
  • crystallography

Published Papers (5 papers)

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Research

Open AccessArticle Pentafluorosulfanyl-containing Triclocarban Analogs with Potent Antimicrobial Activity
Molecules 2018, 23(11), 2853; https://doi.org/10.3390/molecules23112853
Received: 16 October 2018 / Revised: 25 October 2018 / Accepted: 26 October 2018 / Published: 2 November 2018
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Abstract
Concerns have been raised about the long-term accumulating effects of triclocarban, a polychlorinated diarylurea widely used as an antibacterial soap additive, in the environment and in human beings. Indeed, the Food and Drug Administration has recently banned it from personal care products. Herein,
[...] Read more.
Concerns have been raised about the long-term accumulating effects of triclocarban, a polychlorinated diarylurea widely used as an antibacterial soap additive, in the environment and in human beings. Indeed, the Food and Drug Administration has recently banned it from personal care products. Herein, we report the synthesis, antibacterial activity and cytotoxicity of novel N,N′-diarylureas as triclocarban analogs, designed by reducing one or more chlorine atoms of the former and/or replacing them by the novel pentafluorosulfanyl group, a new bioisostere of the trifluoromethyl group, with growing importance in drug discovery. Interestingly, some of these pentafluorosulfanyl-bearing ureas exhibited high potency, broad spectrum of antimicrobial activity against Gram-positive bacterial pathogens, and high selectivity index, while displaying a lower spontaneous mutation frequency than triclocarban. Some lines of evidence suggest a bactericidal mode of action for this family of compounds. Full article
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Open AccessArticle TrypanocidalActivity of Natural Sesquiterpenoids Involves Mitochondrial Dysfunction, ROS Production and Autophagic Phenotype in Trypanosoma cruzi
Molecules 2018, 23(11), 2800; https://doi.org/10.3390/molecules23112800
Received: 13 September 2018 / Revised: 10 October 2018 / Accepted: 19 October 2018 / Published: 28 October 2018
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Abstract
Chagas disease is a neglected tropical disease that is caused by the protozoan Trypanosoma cruzi and represents a serious health problem, especially in Latin America. The clinical treatment of Chagas disease is based on two nitroderivatives that present severe side effects and important
[...] Read more.
Chagas disease is a neglected tropical disease that is caused by the protozoan Trypanosoma cruzi and represents a serious health problem, especially in Latin America. The clinical treatment of Chagas disease is based on two nitroderivatives that present severe side effects and important limitations. In folk medicine, natural products, including sesquiterpenoids, have been employed for the treatment of different parasitic diseases. In this study, the trypanocidal activity of compounds isolated from the Chilean plants Drimys winteri, Podanthus mitiqui and Maytenus boaria on three T. cruzi evolutive forms (epimastigote, trypomastigote and amastigote) was evaluated. Total extracts and seven isolated sesquiterpenoids were assayed on trypomastigotes and epimastigotes. Polygodial (Pgd) from D. winteri, total extract from P. mitiqui (PmTE) and the germacrane erioflorin (Efr) from P. mitiqui were the most bioactive substances. Pgd, Efr and PmTE also presented strong effects on intracellular amastigotes and low host toxicity. Many ultrastructural effects of these substances, including reservosome disruption, cytosolic vacuolization, autophagic phenotype and mitochondrial swelling (in the case of Pgd), were observed. Flow cytometric analysis demonstrated a reduction in mitochondrial membrane potential in treated epimastigotes and an increase in ROS production and high plasma membrane permeability after treatment with Pgd. The promising trypanocidal activity of these natural sesquiterpenoids may be a good starting point for the development of alternative treatmentsforChagas disease. Full article
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Open AccessArticle Computer-Aided Studies for Novel Arylhydantoin 1,3,5-Triazine Derivatives as 5-HT6 Serotonin Receptor Ligands with Antidepressive-Like, Anxiolytic and Antiobesity Action In Vivo
Molecules 2018, 23(10), 2529; https://doi.org/10.3390/molecules23102529
Received: 1 September 2018 / Revised: 22 September 2018 / Accepted: 24 September 2018 / Published: 3 October 2018
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Abstract
This study focuses on the design, synthesis, biological evaluation, and computer-aided structure-activity relationship (SAR) analysis for a novel group of aromatic triazine-methylpiperazines, with an hydantoin spacer between 1,3,5-traizine and the aromatic fragment. New compounds were synthesized and their affinities for serotonin 5-HT6
[...] Read more.
This study focuses on the design, synthesis, biological evaluation, and computer-aided structure-activity relationship (SAR) analysis for a novel group of aromatic triazine-methylpiperazines, with an hydantoin spacer between 1,3,5-traizine and the aromatic fragment. New compounds were synthesized and their affinities for serotonin 5-HT6, 5-HT1A, 5-HT2A, 5-HT7, and dopamine D2 receptors were evaluated. The induced-fit docking (IFD) procedure was performed to explore the 5-HT6 receptor conformation space employing two lead structures. It resulted in a consistent binding mode with the activity data. For the most active compounds found in each modification line, anti-obesity and anti-depressive-like activity in vivo, as well as “druglikeness” in vitro, were examined. Two 2-naphthyl compounds (18 and 26) were identified as the most active 5-HT6R agents within each lead modification line, respectively. The 5-(2-naphthyl)hydantoin derivative 26, the most active one in the series (5-HT6R: Ki = 87 nM), displayed also significant selectivity towards competitive G-protein coupled receptors (6–197-fold). Docking studies indicated that the hydantoin ring is stabilized by hydrogen bonding, but due to its different orientation, the hydrogen bonds form with S5.44 and N6.55 or Q6.58 for 18 and 26, respectively. Compound 26 exerted anxiolytic-like and antidepressant-like activities. Importantly, it demonstrated anti-obesity properties in animals fed palatable feed, and did not show toxic effects in vitro. Full article
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Graphical abstract

Open AccessArticle New N-(oxazolylmethyl)-thiazolidinedione Active against Candida albicans Biofilm: Potential Als Proteins Inhibitors
Molecules 2018, 23(10), 2522; https://doi.org/10.3390/molecules23102522
Received: 20 September 2018 / Revised: 28 September 2018 / Accepted: 30 September 2018 / Published: 2 October 2018
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Abstract
C. albicans is the most frequently occurring fungal pathogen, and is becoming an increasing public health problem, especially in the context of increased microbial resistance. This opportunistic pathogen is characterized by a versatility explained mainly by its ability to form complex biofilm structures
[...] Read more.
C. albicans is the most frequently occurring fungal pathogen, and is becoming an increasing public health problem, especially in the context of increased microbial resistance. This opportunistic pathogen is characterized by a versatility explained mainly by its ability to form complex biofilm structures that lead to enhanced virulence and antibiotic resistance. In this context, a review of the known C. albicans biofilm formation inhibitors were performed and a new N-(oxazolylmethyl)-thiazolidinedione scaffold was constructed. 16 new compounds were synthesized and characterized in order to confirm their proposed structures. A general antimicrobial screening against Gram-positive and Gram-negative bacteria, as well as fungi, was performed and revealed that the compounds do not have direct antimicrobial activity. The anti-biofilm activity evaluation confirmed the compounds act as selective inhibitors of C. albicans biofilm formation. In an effort to substantiate this biologic profile, we used in silico investigations which suggest that the compounds could act by binding, and thus obstructing the functions of, the C. albicans Als surface proteins, especially Als1, Als3, Als5 and Als6. Considering the well documented role of Als1 and Als3 in biofilm formation, our new class of compounds that target these proteins could represent a new approach in C. albicans infection prevention and management. Full article
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Open AccessArticle A Novel Class of Tyrosyl-DNA Phosphodiesterase 1 Inhibitors That Contains the Octahydro-2H-chromen-4-ol Scaffold
Molecules 2018, 23(10), 2468; https://doi.org/10.3390/molecules23102468
Received: 4 September 2018 / Revised: 21 September 2018 / Accepted: 22 September 2018 / Published: 26 September 2018
Cited by 1 | PDF Full-text (1893 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
Tyrosyl-DNA phosphodiesterase 1 (Tdp1) is a DNA repair enzyme that mends topoisomerase 1-mediated DNA damage. Tdp1 is a current inhibition target for the development of improved anticancer treatments, as its inhibition may enhance the therapeutic effect of topoisomerase 1 poisons. Here, we report
[...] Read more.
Tyrosyl-DNA phosphodiesterase 1 (Tdp1) is a DNA repair enzyme that mends topoisomerase 1-mediated DNA damage. Tdp1 is a current inhibition target for the development of improved anticancer treatments, as its inhibition may enhance the therapeutic effect of topoisomerase 1 poisons. Here, we report a study on the development of a novel class of Tdp1 inhibitors that is based on the octahydro-2H-chromene scaffold. Inhibition and binding assays revealed that these compounds are potent inhibitors of Tdp1, with IC50 and KD values in the low micromolar concentration range. Molecular modelling predicted plausible conformations of the active ligands, blocking access to the enzymatic machinery of Tdp1. Our results thus help establish a structural-activity relationship for octahydro-2H-chromene-based Tdp1 inhibitors, which will be useful for future Tdp1 inhibitor development work. Full article
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