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Present and Future of Medicinal Chemistry Research: A Young Researchers’...
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Present and Future of Medicinal Chemistry Research: A Young Researchers’ Perspective 2020

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

Deadline for manuscript submissions: closed (31 May 2020) | Viewed by 11229

Special Issue Editors

Dr. Pedro A. Sánchez-Murcia

E-Mail Website
Guest Editor
Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Vienna, Austria
Interests: medicinal chemistry; biological chemistry; computational chemistry; drug discovery; structural-based design
Dr. Alba Gigante

E-Mail Website
Guest Editor
Kinetoplastid Unit, Diseases of the Developing World, GlaxoSmithKlein, Tres Cantos, Madrid, Spain
Interests: medicinal chemistry; chemical biology; drug discovery; drug and gene delivery; nanomedicine
Dr. Víctor Sebastián Pérez

E-Mail Website
Assistant Guest Editor
Centro de Investigaciones Biológicas (CSIC), Madrid, Spain
Interests: cheminformatics; medicinal chemistry; ligand-based drug design; structure-based drug design; computational chemistry

Special Issue Information

Dear Colleagues,

With the aims of sharing the latest medicinal chemistry research results and giving voice to young researchers, four years ago, the young division of the Spanish Medicinal Chemistry Society (SEQT) initiated a series of conferences where post-doc, pre-doc, Master’s, and Bachelor’s degree students are 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 (YRS-SEQT) has been gaining attention, as well as participation, to become, in the upcoming sixth edition, a hallmark for young medicinal chemistry researchers not only in Spain but all over the globe. The VI YRS-SEQT will be held in Madrid on June 21, 2019, at the GlaxoSmithKline (GSK) facilities in Tres Cantos, Madrid, with registration being open for both junior and senior researchers. YRS-SEQT-2019 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/ or on Twitter @YRS2019).

As a further step to increase the involvement of young medicinal chemists in the communication of their research results, for the second year, we will produce a Special Issue of Molecules including 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 YRS-SEQT-2019. All submissions will receive a 20% discount on normal publication fees.

Authors are invited to submit a title and short abstract (about 100 words) to the Editorial Office and inclusions into the Special Issue will be announced on the journal’s website.

Dr. Pedro A. Sánchez-Murcia
Dr. Alba Gigante
Dr. Víctor Sebastián Pérez
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 submissions that pass pre-check are 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 2700 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
  • photoaffinity labeling
  • 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 (3 papers)

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Research

24 pages, 4490 KiB  
Article
Are the Hydantoin-1,3,5-triazine 5-HT6R Ligands a Hope to a Find New Procognitive and Anti-Obesity Drug? Considerations Based on Primary In Vivo Assays and ADME-Tox Profile In Vitro
by Annamaria Lubelska, Gniewomir Latacz, Magdalena Jastrzębska-Więsek, Magdalena Kotańska, Rafał Kurczab, Anna Partyka, Małgorzata Anna Marć, Daria Wilczyńska, Agata Doroz-Płonka, Dorota Łażewska, Anna Wesołowska, Katarzyna Kieć-Kononowicz and Jadwiga Handzlik
Molecules 2019, 24(24), 4472; https://doi.org/10.3390/molecules24244472 - 06 Dec 2019
Cited by 20 | Viewed by 3205
Abstract
Though the 5-HT6 serotonin receptor is an important target giving both agonists and antagonists similar therapeutic potency in the treatment of topic CNS-diseases, no 5-HT6R ligand has reached the pharmaceutical market yet due to the too narrow chemical space of [...] Read more.
Though the 5-HT6 serotonin receptor is an important target giving both agonists and antagonists similar therapeutic potency in the treatment of topic CNS-diseases, no 5-HT6R ligand has reached the pharmaceutical market yet due to the too narrow chemical space of the known 5-HT6R agents and insufficient “drugability.” Recently, a new group of non-indole and non-sulfone hydantoin-triazine 5-HT6R ligands was found, where 3-((4-amino-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl)methyl)-5-methyl-5-(naphthalen-2-yl)imidazolidine-2,4-dione (KMP-10) was the most active member. This study is focused on wider pharmacological and “druglikeness” characteristics for KMP-10. A computer-aided insight into molecular interactions with 5-HT6R has been performed. “Druglikeness” was examined using an eight-test panel in vitro, i.e., a parallel artificial membrane permeability assay (PAMPA), and Caco-2 permeability-, P-glycoprotein (Pgp) affinity-, plasma protein binding-, metabolic stability- and drug–drug interaction-assays, as well as mutagenicity- and HepG2-hepatotoxicity risk tests. Behavioral studies in vivo, i.e., elevated plus-maze (EPM) and novel object recognition (NOR) tests, were performed. Extended studies on the influence of KMP-10 on rats’ metabolism, including biochemical tests, were conducted in vivo. Results indicated significant anxiolytic and precognitive properties, as well as some anti-obesity properties in vivo, and it was found to satisfy the “druglikeness” profile in vitro for KMP-10. The compound seems to be a good lead-structure and candidate for wider pharmacological studies in search for new CNS-drugs acting via 5-HT6R. Full article
(This article belongs to the Special Issue Present and Future of Medicinal Chemistry Research: A Young Researchers’ Perspective 2020)
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21 pages, 2560 KiB  
Article
Design, Synthesis and Biological Evaluation of New Piperazin-4-yl-(acetyl-thiazolidine-2,4-dione) Norfloxacin Analogues as Antimicrobial Agents
by Gabriel Marc, Cătălin Araniciu, Smaranda Dafina Oniga, Laurian Vlase, Adrian Pîrnău, George Cosmin Nadăș, Cristiana Ștefania Novac, Ioana Adriana Matei, Mariana Carmen Chifiriuc, Luminița Măruțescu and Ovidiu Oniga
Molecules 2019, 24(21), 3959; https://doi.org/10.3390/molecules24213959 - 31 Oct 2019
Cited by 24 | Viewed by 4321
Abstract
In an effort to improve the antimicrobial activity of norfloxacin, a series of hybrid norfloxacin–thiazolidinedione molecules were synthesized and screened for their direct antimicrobial activity and their anti-biofilm properties. The new hybrids were intended to have a new binding mode to DNA gyrase, [...] Read more.
In an effort to improve the antimicrobial activity of norfloxacin, a series of hybrid norfloxacin–thiazolidinedione molecules were synthesized and screened for their direct antimicrobial activity and their anti-biofilm properties. The new hybrids were intended to have a new binding mode to DNA gyrase, that will allow for a more potent antibacterial effect, and for activity against current quinolone-resistant bacterial strains. Moreover, the thiazolidinedione moiety aimed to include additional anti-pathogenicity by preventing biofilm formation. The resulting compounds showed promising direct activity against Gram-negative strains, and anti-biofilm activity against Gram-positive strains. Docking studies and ADMET were also used in order to explain the biological properties and revealed some potential advantages over the parent molecule norfloxacin. Full article
(This article belongs to the Special Issue Present and Future of Medicinal Chemistry Research: A Young Researchers’ Perspective 2020)
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21 pages, 1827 KiB  
Article
Design and Synthesis of Novel 1,3-Thiazole and 2-Hydrazinyl-1,3-Thiazole Derivatives as Anti-Candida Agents: In Vitro Antifungal Screening, Molecular Docking Study, and Spectroscopic Investigation of their Binding Interaction with Bovine Serum Albumin
by Andreea-Iulia Pricopie, Ioana Ionuț, Gabriel Marc, Anca-Maria Arseniu, Laurian Vlase, Adriana Grozav, Luiza Ioana Găină, Dan C. Vodnar, Adrian Pîrnău, Brîndușa Tiperciuc and Ovidiu Oniga
Molecules 2019, 24(19), 3435; https://doi.org/10.3390/molecules24193435 - 21 Sep 2019
Cited by 30 | Viewed by 3350
Abstract
In the context of there being a limited number of clinically approved drugs for the treatment of Candida sp.-based infections, along with the rapid development of resistance to the existing antifungals, two novel series of 4-phenyl-1,3-thiazole and 2-hydrazinyl-4-phenyl-1,3-thiazole derivatives were synthesized and tested [...] Read more.
In the context of there being a limited number of clinically approved drugs for the treatment of Candida sp.-based infections, along with the rapid development of resistance to the existing antifungals, two novel series of 4-phenyl-1,3-thiazole and 2-hydrazinyl-4-phenyl-1,3-thiazole derivatives were synthesized and tested in vitro for their anti-Candida potential. Two compounds (7a and 7e) showed promising inhibitory activity against the pathogenic C. albicans strain, exhibiting substantially lower MIC values (7.81 μg/mL and 3.9 μg/mL, respectively) as compared with the reference drug fluconazole (15.62 μg/mL). Their anti-Candida activity is also supported by molecular docking studies, using the fungal lanosterol C14α-demethylase as the target enzyme. The interaction of the most biologically active synthesized compound 7e with bovine serum albumin was investigated through fluorescence spectroscopy, and the obtained data suggested that this molecule might efficiently bind carrier proteins in vivo in order to reach the target site. Full article
(This article belongs to the Special Issue Present and Future of Medicinal Chemistry Research: A Young Researchers’ Perspective 2020)
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