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Heterocyclic and Medicinal Chemistry
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Heterocyclic and Medicinal Chemistry

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

Deadline for manuscript submissions: closed (31 May 2014) | Viewed by 43930

Special Issue Editor

Prof. Dr. Richard A. Bunce

E-Mail Website
Guest Editor
Department of Chemistry, Oklahoma State University, Stillwater, OK 74078-3071, USA
Interests: heterocycles; antibacterial agents; anticancer agents; enzyme inhibitors; medicinal chemistry; drug discovery; drug development; synthetic methodology
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The development of new medicinal agents is critical to maintaining a high quality of life as well as a healthy and productive society. As established pharmaceuticals lose potency due to drug resistance, it is imperative that new treatments be developed to combat more resilient pathogens as well as cancer cell proliferation without harming patients. Heterocycles are the key to biological activity in many small molecule drugs due to their ability to hydrogen bond, alter polarity and modulate lipophilicity at specific sites in the pathogen or host with the overall effect of inhibiting the biological processes that lead to programed progression of diseases. These subunits thus have the ability to improve pharmacological, pharmacokinetic, toxicological and physicochemical properties of compounds, making them more effective in alleviating a variety of afflictions. In this Special Issue of Molecules, entitled “Heterocyclic and Medicinal Chemistry”, I invite manuscript submissions that focus on agents having potential for the treatment of diseases and conditions affecting human and animal health. Original research articles or reviews that discuss the design, synthesis, development and mode of action of drug candidates incorporating heterocyclic subunits are particularly welcome.

Dr. Richard A. Bunce
Guest Editor

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Keywords

  • heterocycle synthesis
  • drug design
  • drug synthesis
  • drug discovery
  • antibacterial agents
  • anticancer agents
  • antifungal agents
  • anti-inflammatory agents
  • antimicrobial agents
  • antiviral agents
  • enzyme inhibition

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Published Papers (6 papers)

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Research

663 KiB  
Article
Development of an Advanced Synthetic Route to Macrosphelides and Its Application to the Discovery of a More Potent Macrosphelide Derivative
by Yu Mi Heo, Hunseok Lee, Young Kee Shin and Seung-Mann Paek
Molecules 2014, 19(10), 15572-15583; https://doi.org/10.3390/molecules191015572 - 29 Sep 2014
Cited by 3 | Viewed by 5307
Abstract
The discovery of a more cytotoxic macrosphelide derivative, including its total synthesis and bioassay are described. Application of the Koide protocol to a readily available propagylic alcohol allowed the rapid and practical synthesis of a macrosphelide A skeleton. This strategy enabled the successful [...] Read more.
The discovery of a more cytotoxic macrosphelide derivative, including its total synthesis and bioassay are described. Application of the Koide protocol to a readily available propagylic alcohol allowed the rapid and practical synthesis of a macrosphelide A skeleton. This strategy enabled the successful improvement of the cytotoxic activity of the macrosphelide derivative. Full article
(This article belongs to the Special Issue Heterocyclic and Medicinal Chemistry)
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1078 KiB  
Article
Fused-Ring Derivatives of Quinoxalines: Spectroscopic Characterization and Photoinduced Processes Investigated by EPR Spin Trapping Technique
by Zuzana Barbieriková, Dana Dvoranová, Maroš Bella, Viktor Milata, Adriana Czímerová and Vlasta Brezová
Molecules 2014, 19(8), 12078-12098; https://doi.org/10.3390/molecules190812078 - 12 Aug 2014
Cited by 12 | Viewed by 7728
Abstract
10-Ethyl-7-oxo-7,10-dihydropyrido[2,3-f]quinoxaline derivatives, synthesized as promising biologically/photobiologically active compounds were characterized by UV/vis, FT-IR and fluorescent spectroscopy. Photoinduced processes of these derivatives were studied by EPR spectroscopy, monitoring in situ the generation of reactive intermediates upon UVA (λmax = 365 nm) [...] Read more.
10-Ethyl-7-oxo-7,10-dihydropyrido[2,3-f]quinoxaline derivatives, synthesized as promising biologically/photobiologically active compounds were characterized by UV/vis, FT-IR and fluorescent spectroscopy. Photoinduced processes of these derivatives were studied by EPR spectroscopy, monitoring in situ the generation of reactive intermediates upon UVA (λmax = 365 nm) irradiation. The formation of reactive oxygen species and further oxygen- and carbon-centered radical intermediates was detected and possible reaction routes were suggested. To quantify the investigated processes, the quantum yields of the superoxide radical anion spin-adduct and 4-oxo-2,2,6,6-tetramethylpiperidine N-oxyl generation were determined, reflecting the activation of molecular oxygen by the excited state of the quinoxaline derivative. Full article
(This article belongs to the Special Issue Heterocyclic and Medicinal Chemistry)
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Graphical abstract

777 KiB  
Article
Synthesis and in Vitro Antimicrobial Evaluation of New N-Heterocyclic Diquaternary Pyridinium Compounds
by Bianca Furdui, Georgiana Parfene, Ioana Otilia Ghinea, Rodica Mihaela Dinica, Gabriela Bahrim and Martine Demeunynck
Molecules 2014, 19(8), 11572-11585; https://doi.org/10.3390/molecules190811572 - 5 Aug 2014
Cited by 17 | Viewed by 6042
Abstract
A series of bis-pyridinium quaternary ammonium salts (bis-PyQAs) with different aryl and heteroaryl moieties were synthesized and their antimicrobial activity investigated. The inhibition effect of the compounds was evaluated against bacteria, molds and yeasts; the activities were expressed as the minimum inhibitory concentrations [...] Read more.
A series of bis-pyridinium quaternary ammonium salts (bis-PyQAs) with different aryl and heteroaryl moieties were synthesized and their antimicrobial activity investigated. The inhibition effect of the compounds was evaluated against bacteria, molds and yeasts; the activities were expressed as the minimum inhibitory concentrations (MIC). The relationships between the structure descriptors (logP, polarizability, polar surface area (2D), van der Waals area (3D)) and the biological activity of the tested bis-PyQAs are discussed. Full article
(This article belongs to the Special Issue Heterocyclic and Medicinal Chemistry)
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Graphical abstract

881 KiB  
Article
Activity of Antifungal Organobismuth(III) Compounds Derived from Alkyl Aryl Ketones against S. cerevisiae: Comparison with a Heterocyclic Bismuth Scaffold Consisting of a Diphenyl Sulfone
by Toshihiro Murafuji, Mai Tomura, Katsuya Ishiguro and Isamu Miyakawa
Molecules 2014, 19(8), 11077-11095; https://doi.org/10.3390/molecules190811077 - 29 Jul 2014
Cited by 15 | Viewed by 7456
Abstract
A series of hypervalent organobismuth(III) compounds derived from alkyl aryl ketones [XBi(5-R'C6H3-2-COR)(Ar)] was synthesized to investigate the effect of the compounds’ structural features on their antifungal activity against the yeast Saccharomyces cerevisiae. In contrast to bismuth heterocycles [XBi(5-RC [...] Read more.
A series of hypervalent organobismuth(III) compounds derived from alkyl aryl ketones [XBi(5-R'C6H3-2-COR)(Ar)] was synthesized to investigate the effect of the compounds’ structural features on their antifungal activity against the yeast Saccharomyces cerevisiae. In contrast to bismuth heterocycles [XBi(5-RC6H3-2-SO2C6H4-1'-)] derived from diphenyl sulfones, a systematic quantitative structure-activity relationship study was possible. The activity depended on the Ar group and increased for heavier X atoms, whereas lengthening the alkyl chain (R) or introducing a substituent (R') reduced the activity. IBi(C6H4-2-COCH3)(4-FC6H4) was the most active. Its activity was superior to that of the related acyclic analogues ClBi[C6H4-2-CH2N(CH3)2](Ar) and ClBi(C6H4-2-SO2 tert-Bu)(Ar) and also comparable to that of heterocyclic ClBi(C6H4-2-SO2C6H4-1'-), which was the most active compound in our previous studies. Density function theory calculations suggested that hypervalent bismuthanes undergo nucleophilic addition with a biomolecule at the bismuth atom to give an intermediate ate complex. For higher antifungal activity, adjusting the lipophilicity-hydrophilicity balance, modeling the three-dimensional molecular structure around the bismuth atom, and stabilizing the ate complex appear to be more important than tuning the Lewis acidity at the bismuth atom. Full article
(This article belongs to the Special Issue Heterocyclic and Medicinal Chemistry)
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Graphical abstract

528 KiB  
Article
Synthesis and Biological Evaluation of 2,4-Diaminopyrimidine-Based Antifolate Drugs against Bacillus anthracis
by Baskar Nammalwar, N. Prasad Muddala, Christina R. Bourne, Mary Henry, Philip C. Bourne, Richard A. Bunce, Esther W. Barrow, K. Darrell Berlin and William W. Barrow
Molecules 2014, 19(3), 3231-3246; https://doi.org/10.3390/molecules19033231 - 17 Mar 2014
Cited by 7 | Viewed by 7106
Abstract
Due to the innate ability of bacteria to develop resistance to available antibiotics, there is a critical need to develop new agents to treat more resilient strains. As a continuation of our research in this area, we have synthesized a series of racemic [...] Read more.
Due to the innate ability of bacteria to develop resistance to available antibiotics, there is a critical need to develop new agents to treat more resilient strains. As a continuation of our research in this area, we have synthesized a series of racemic 2,4-diaminopyrimidine-based drug candidates, and evaluated them against Bacillus anthracis. The structures are comprised of a 2,4-diaminopyrimidine ring, a 3,4-dimethoxybenzyl ring, and an N-acryloyl-substituted 1,2-dihydrophthalazine ring. Various changes were made at the C1 stereocenter of the dihydrophthalazine moiety in the structure, and the biological activity was assessed by measurement of the MIC and Ki values to identify the most potent drug candidate. Full article
(This article belongs to the Special Issue Heterocyclic and Medicinal Chemistry)
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Graphical abstract

687 KiB  
Article
Amination of Nitroazoles — A Comparative Study of Structural and Energetic Properties
by Xiuxiu Zhao, Cai Qi, Lubo Zhang, Yuan Wang, Shenghua Li, Fengqi Zhao and Siping Pang
Molecules 2014, 19(1), 896-910; https://doi.org/10.3390/molecules19010896 - 14 Jan 2014
Cited by 43 | Viewed by 9519
Abstract
In this work, 3-nitro-1H-1,2,4-triazole (1) and 3,5-dinitro-1H-pyrazole (2) were C-aminated and N-aminated using different amination agents, yielding their respective C-amino and N-amino products. All compounds were fully characterized by NMR ( [...] Read more.
In this work, 3-nitro-1H-1,2,4-triazole (1) and 3,5-dinitro-1H-pyrazole (2) were C-aminated and N-aminated using different amination agents, yielding their respective C-amino and N-amino products. All compounds were fully characterized by NMR (1H, 13C, 15N), IR spectroscopy, differential scanning calorimetry (DSC). X-ray crystallographic measurements were performed and delivered insight into structural characteristics as well as inter- and intramolecular interactions of the products. Their impact sensitivities were measured by using standard BAM fallhammer techniques and their explosive performances were computed using the EXPLO 5.05 program. A comparative study on the influence of those different amino substituents on the structural and energetic properties (such as density, stability, heat of formation, detonation performance) is presented. The results showed that the incorporation of an N-amino group into a nitroazole ring can improve nitrogen content, heat of formation and impact sensitivity, while the introduction of a C-amino group can enhance density, detonation velocity and pressure. The potential of N-amino and C-amino moieties for the design of next generation energetic materials is explored. Full article
(This article belongs to the Special Issue Heterocyclic and Medicinal Chemistry)
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