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Recent Advances: Heterocycles in Drugs and Drug Discovery 2.0
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Recent Advances: Heterocycles in Drugs and Drug Discovery 2.0

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

Deadline for manuscript submissions: 20 June 2024 | Viewed by 1572

Special Issue Editors

Dr. Ivana Pibiri

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Guest Editor
Department of Biological, Chemical, and Pharmaceutical Sciences and Technologies, University of Palermo, 90128 Palermo, Italy
Interests: synthesis of heterocyclic compounds; heterocyclic chemistry; medicinal and pharmaceutical chemistry; synthetic medicinal chemistry; natural product chemistry; materials chemistry; applied organic chemistry
Special Issues, Collections and Topics in MDPI journals
Dr. Carla Rizzo

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Guest Editor
Dipartimento di Scienze e Tecnologie Biologiche, Università degli Studi di Palermo, Palermo, Italy
Interests: ionic liquids; supramolecular gels; hybrid supramolecular gels; biomass transformation
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Heterocycles have been, and are still today, the main actors of the pharmaceutical scene. Both as bioactive compounds in the advanced clinical trials stage and as drugs reaching the market, they always play a main role in drug discovery.

Heterocycles are recurrent scaffolds in medicinal chemistry, exploited in drug design and reported in the literature as antibiotics, antivirals, antifungals, antitumorals, antioxidants, neuroprotective agents, etc.

Moreover, heterocyclic scaffolds offer easy synthetic accessibility and properties such as lipophilicity and solubility that positively influence uptake and bioavailability. They are often proposed as bioisosteres of several different functional groups, demonstrating even better biological efficacy.

This Special Issue aims to collect recent developments in research on bioactive heterocyclic compounds. Both natural and synthetic heterocycles, including five-membered aromatic; six-membered aromatic; benzocondensed; polycyclic and non-aromatic heterocycles; metal complexes; molecules containing any heterocyclic moiety and their synthesis, biological activity, mechanism of action and potential application in the pharmaceutical field, will all be considered.

Focused reviews will be included and will utilize the most recent literature (last five years).

Dr. Ivana Pibiri
Dr. Carla Rizzo
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. 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

  • aromatic heterocycles
  • non-aromatic heterocycles
  • bioactive compounds
  • drug design
  • drug discovery

Published Papers (2 papers)

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Research

19 pages, 4666 KiB  
Article
Effect of Trichomonacide 6-Nitro-1H-benzimidazole Derivative Compounds on Expression Level of Metabolic Genes in Trichomonas vaginalis
by Jocelyn Yamin Gutiérrez-Cardona, Ernesto Calderón-Jaimes, Daniel Ortega-Cuellar, Adrián Sánchez-Carrillo, Rosa Angélica Castillo-Rodríguez, Luis Miguel Canseco-Ávila, Luz María Rocha-Ramírez, Víctor Martínez-Rosas, Saúl Gómez-Manzo and Beatriz Hernández-Ochoa
Int. J. Mol. Sci. 2024, 25(8), 4568; https://doi.org/10.3390/ijms25084568 - 22 Apr 2024
Viewed by 408
Abstract
The parasite Trichomonas vaginalis is the etiologic agent of trichomoniasis, the most common non-viral sexually transmitted disease worldwide. This infection often remains asymptomatic and is related to several health complications. The traditional treatment for trichomoniasis is the use of drugs of the 5-nitroimidazole [...] Read more.
The parasite Trichomonas vaginalis is the etiologic agent of trichomoniasis, the most common non-viral sexually transmitted disease worldwide. This infection often remains asymptomatic and is related to several health complications. The traditional treatment for trichomoniasis is the use of drugs of the 5-nitroimidazole family, such as metronidazole; however, scientific reports indicate an increasing number of drug-resistant strains. Benzimidazole derivatives could offer an alternative in the search for new anti-trichomonas drugs. In this sense, two attractive candidates are the compounds O2N-BZM7 and O2N-BZM9 (1H-benzimidazole derivatives), since, through in vitro tests, they have shown a higher trichomonacide activity. In this study, we determined the effect on the expression level of metabolic genes in T. vaginalis. The results show that genes involved in redox balance (NADHOX, G6PD::6PGL) are overexpressed, as well as the gene that participates in the first reaction of glycolysis (CK); on the other hand, structural genes such as ACT and TUB are decreased in expression in trophozoites treated with the compound O2N-BZM9, which would probably affect its morphology, motility and virulence. These results align with the trichomonacidal activity of the compounds, with benzimidazole O2N-BZM9 being the most potent, with an IC50 value of 4.8 μM. These results are promising for potential future therapeutic applications. Full article
(This article belongs to the Special Issue Recent Advances: Heterocycles in Drugs and Drug Discovery 2.0)
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15 pages, 2936 KiB  
Article
Lipophilic Studies and In Silico ADME Profiling of Biologically Active 2-Aminothiazol-4(5H)-one Derivatives
by Małgorzata Redka, Szymon Baumgart, Daria Kupczyk, Tomasz Kosmalski and Renata Studzińska
Int. J. Mol. Sci. 2023, 24(15), 12230; https://doi.org/10.3390/ijms241512230 - 31 Jul 2023
Viewed by 816
Abstract
Pseudothiohydantoin derivatives have a wide range of biological activities and are widely used in the development of new pharmaceuticals. Lipophilicity is a basic, but very important parameter in the design of potential drugs, as it determines solubility in lipids, nonpolar solvents, and makes [...] Read more.
Pseudothiohydantoin derivatives have a wide range of biological activities and are widely used in the development of new pharmaceuticals. Lipophilicity is a basic, but very important parameter in the design of potential drugs, as it determines solubility in lipids, nonpolar solvents, and makes it possible to predict the ADME profile. The aim of this study was to evaluate the lipophilicity of 28 pseudothiohydantoin derivatives showing the inhibition of 11β-hydroxysteroid dehydrogenase type 1 (11β-HSD1) using chromatographic methods. Experimentally, lipophilicity was determined by reverse phase thin layer chromatography (RP-TLC) and reverse phase high-performance liquid chromatography (RP-HPLC). In both methods, methanol was used as the organic modifier of the mobile phase. For each 2-aminothiazol-4(5H)-one derivative, a relationship was observed between the structure of the compound and the values of the lipophilicity parameters (log kw, RM0). Experimental lipophilicity values were compared with computer calculated partition coefficient (logP) values. A total of 27 of the 28 tested compounds had a lipophilicity value < 5, which therefore met the condition of Lipinski’s rule. In addition, the in silico ADME assay showed favorable absorption, distribution, metabolism, and excretion parameters for most of the pseudothiohydantoin derivatives tested. The study of lipophilicity and the ADME analysis indicate that the tested compounds are good potential drug candidates. Full article
(This article belongs to the Special Issue Recent Advances: Heterocycles in Drugs and Drug Discovery 2.0)
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