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Advances in the Synthesis of Biologically Important Intermediates/Drugs

A special issue of Applied Sciences (ISSN 2076-3417). This special issue belongs to the section "Chemical and Molecular Sciences".

Deadline for manuscript submissions: closed (20 December 2022) | Viewed by 28113

Special Issue Editor


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Guest Editor
Discipline of Pharmaceutical Sciences, University of KwaZulu Natal, Durban 4000, South Africa
Interests: asymmetric synthesis; asymmetric catalysis; organocatalysis; multistep-synthesis

Special Issue Information

Dear Colleagues,

We are inviting submissions to the Special Issue on Advances in the Synthesis of Biologically Important Intermediates/Drugs.

Chemical synthesis is the cornerstone in the development medicinal chemistry forming the basis for discovering compounds with new physical or biological properties. This special issue will focus on the advancement of the science of chemical synthesis from organic and inorganic chemistry.

We invite submissions exploring cutting-edge research and recent advances in method development pertaining to chemical synthesis. Both theoretical and experimental studies are welcome, as well as comprehensive review papers.

Prof. Dr. Tricia Naicker
Guest Editor

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. Applied Sciences 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 2400 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.

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Published Papers (8 papers)

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Editorial

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2 pages, 164 KiB  
Editorial
Special Issue: Advances in the Synthesis of Biologically Important Intermediates/Drugs
by Tricia Naicker
Appl. Sci. 2023, 13(4), 2390; https://doi.org/10.3390/app13042390 - 13 Feb 2023
Viewed by 1026
Abstract
Chemical synthesis is a cornerstone of the development of medicinal chemistry, forming the basis for discovering compounds with new physical and/or biological properties [...] Full article

Research

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15 pages, 2954 KiB  
Article
Synthesis and Physicochemical Properties of Cefepime Derivatives Suitable for Labeling with Gallium-68
by Przemysław Koźmiński, Kinga Żelechowska-Matysiak and Ewa Gniazdowska
Appl. Sci. 2023, 13(8), 5019; https://doi.org/10.3390/app13085019 - 17 Apr 2023
Viewed by 1424
Abstract
Bone and soft tissue infections are potentially life-threatening and require immediate and intensive treatment. However, there is still no single diagnostic method that can reliably confirm or rule out such conditions. Imaging with radiopharmaceuticals (i.e., scintigraphy) is a powerful diagnostic tool in the [...] Read more.
Bone and soft tissue infections are potentially life-threatening and require immediate and intensive treatment. However, there is still no single diagnostic method that can reliably confirm or rule out such conditions. Imaging with radiopharmaceuticals (i.e., scintigraphy) is a powerful diagnostic tool in the management of patients with infectious or inflammatory diseases. In this work, a new and efficient way to modify the thiazole ring of the cefepime molecule has been proposed and experimentally verified. The developed organic synthesis routes allow for the coupling of the appropriate complexing ligand of the gallium-68 radionuclide with cefepime. The new NODAGA-Glu-CFM conjugate was radiolabeled with gallium-68 with a high yield and showed full stability in human serum. In addition, the [68Ga]Ga-NODAGA-Glu-CFM radioconjugate was hydrophilic and positively charged. Therefore, on the basis of these results, the [68Ga]Ga-NODAGA-Glu-CFM radioconjugate might be considered as a new promising radioconjugate for the diagnosis of bacterial infections. Full article
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13 pages, 3191 KiB  
Article
Modification of 6,7-Dichloro-5,8-Quinolinedione at C2 Position: Synthesis, Quantum Chemical Properties, and Activity against DT-Diaphorase Enzyme
by Monika Kadela-Tomanek, Ewa Bębenek and Elwira Chrobak
Appl. Sci. 2023, 13(3), 1530; https://doi.org/10.3390/app13031530 - 24 Jan 2023
Cited by 1 | Viewed by 1260
Abstract
This research presents a synthesis and characterization of new 6,7-dichloro-5,8-quinolinedione derivatives with various groups at the C2 position. Chemical structures were examined by the spectroscopic methods. The quantum chemical parameters calculated using the DFT method showed that these derivatives are highly reactive towards [...] Read more.
This research presents a synthesis and characterization of new 6,7-dichloro-5,8-quinolinedione derivatives with various groups at the C2 position. Chemical structures were examined by the spectroscopic methods. The quantum chemical parameters calculated using the DFT method showed that these derivatives are highly reactive towards the nucleophilic target. The molecular electrostatic potential map (MEP) showed that nucleophilic regions are localized near the nitrogen atom and the formyl group. Introduction of the hydroxyl or formyl groups at the C2 position led to the formation of an additional nucleophilic region. New compounds were tested as substrates for the NQO1 protein. An enzymatic study showed that derivatives are a good substrate for the NQO1 enzyme. Moreover, it was shown that the enzymatic conversion rates depend on the type of substituent at the C2 position of the 5,8-quinolinedione scaffold. A molecular docking study was used to study the interaction between new derivatives and the NQO1 protein. The arrangement and type of interactions between derivatives and the NQO1 enzyme depended on the type of substituent at the C2 position. A derivative with the hydroxyl group at this position was found to form an additional hydrogen bond between the formyl group and the tyrosine. Full article
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14 pages, 3744 KiB  
Article
Probing New Antileukemia Agents That Target FLT3 and BCL-2 from Traditional Concoctions through a Combination of Mass Spectrometry Analysis and Consensus Docking Methods
by Adebayo A. Adeniyi, Joy Nkechinyere Adeniyi, Manimbulu Nlooto and Parvesh Singh
Appl. Sci. 2022, 12(22), 11611; https://doi.org/10.3390/app122211611 - 15 Nov 2022
Cited by 1 | Viewed by 1341
Abstract
The search for new chemotherapeutics against leukemia is of great interest to researchers, owing to the limitation of the current drugs. In this research, new drug candidates against leukemia were probed through liquid chromatography-mass spectrometer (LC-MS) analysis of three traditional herbal concoctions, that [...] Read more.
The search for new chemotherapeutics against leukemia is of great interest to researchers, owing to the limitation of the current drugs. In this research, new drug candidates against leukemia were probed through liquid chromatography-mass spectrometer (LC-MS) analysis of three traditional herbal concoctions, that provide the phytochemical profile of the samples. The identified compounds from the LC-MS were modeled for the analysis of their antileukemia activities, by using five different consensus methods, to combine the seven docking scores. The consensus methods are used to combine the docking scores to avoid losing promising drug candidates, due to a poor reproducibility of the docking scores across the different packages, due to differences in the scoring functions and training sets across the docking packages. The libraries of the potential drug candidates from the concoctions were constructed by searching the NIST database for molecules with a similar MS fragmentation. Venetoclax and gilteritinib, that target FLT3 and BCL-2 were ranked among the top hits, indicating the efficiency of this protocol without missing any potential drug. The results ranked rescinnamine and bisacodyl as new potential antileukemia agents that targets FLAT3, and BCL-2, including the mutated BCL-2 G101V receptor, that is known to be resistant to treatment with venetoclax. Full article
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15 pages, 5908 KiB  
Article
Anthraquinone Rhein Exhibits Antibacterial Activity against Staphylococcus aureus
by Federica Dell’Annunziata, Veronica Folliero, Francesca Palma, Valeria Crudele, Emiliana Finamore, Giuseppina Sanna, Aldo Manzin, Anna De Filippis, Massimiliano Galdiero and Gianluigi Franci
Appl. Sci. 2022, 12(17), 8691; https://doi.org/10.3390/app12178691 - 30 Aug 2022
Cited by 11 | Viewed by 2345
Abstract
Staphylococcus aureus (S. aureus) represents an important pathogen of clinical relevance, causing a wide variety of symptoms. The broad distribution of multidrug-resistant strains necessarily demands new antibacterial agents for the treatment of S. aureus infections. The aim of this study was [...] Read more.
Staphylococcus aureus (S. aureus) represents an important pathogen of clinical relevance, causing a wide variety of symptoms. The broad distribution of multidrug-resistant strains necessarily demands new antibacterial agents for the treatment of S. aureus infections. The aim of this study was to assess the antibacterial activity of plant-derived compounds, pure 4,5″-dihydroxy-anthraquinone-2-carboxylic acid (Rhein), against standard and clinical isolated S. aureus strains. The hemolysis and 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyl tetrazolium bromide (MTT) assays were used to determine the cytotoxicity on human erythrocytes and bronchial epithelial cells after treatment with Rhein. The antibacterial effect was assessed via disk diffusion test, broth microdilution methods, time-killing assays and live–dead evaluation (50–0.39 µg/mL). Rhein effect on the hemolytic activity of α-toxin and catalase were estimated. Moreover, crystal violet (CV) assay evaluated its impact on biofilm biomass. The compound exhibited 50% cytotoxic concentration (CC50) and 50% hemolysis concentration (EC50) of 43.6 and >50 µg/mL, respectively. The minimum inhibitory concentration (MIC) of Rhein was 12.5 µg/mL for all tested strains, exerting bacteriostatic action. MIC and sub-MIC concentrations of Rhein significantly reduced hemolytic and catalase activities, impairing the major virulence factors of S. aureus strains. Rhein also reduced biofilm biomass in a dose-dependent manner, reaching rates of about 50% eradication at a dose of 50 µg/mL. These findings suggest that Rhein could represent a promising therapeutic option for the treatment of S. aureus infections. Full article
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11 pages, 4948 KiB  
Article
Antiproliferative Activity of Aminobenzylnaphthols Deriving from the Betti Reaction
by Rosanna Mallamaci, Maria Annunziata M. Capozzi and Cosimo Cardellicchio
Appl. Sci. 2022, 12(15), 7779; https://doi.org/10.3390/app12157779 - 2 Aug 2022
Cited by 7 | Viewed by 1838
Abstract
Two aminobenzylnaphthols, which are representative items of the family of compounds synthesized with the Betti reaction, were investigated as antiproliferative agents against adenocarcinoma human colorectal (Caco-2) and human neuroblastoma (SH-SY5Y) cell lines, using cisplatin as a positive control. A better antiproliferative activity was [...] Read more.
Two aminobenzylnaphthols, which are representative items of the family of compounds synthesized with the Betti reaction, were investigated as antiproliferative agents against adenocarcinoma human colorectal (Caco-2) and human neuroblastoma (SH-SY5Y) cell lines, using cisplatin as a positive control. A better antiproliferative activity was recorded after 24 h of incubation for the first tested molecule, whereas the other one was more effective after 72 h of incubation. These results support the hypothesis that both of the tested aminobenzylnaphthols could potentially be endowed with a biological activity. Full article
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Review

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22 pages, 7518 KiB  
Review
A Look at the Importance of Chirality in Drug Activity: Some Significative Examples
by Jessica Ceramella, Domenico Iacopetta, Angelica Franchini, Michele De Luca, Carmela Saturnino, Inmaculada Andreu, Maria Stefania Sinicropi and Alessia Catalano
Appl. Sci. 2022, 12(21), 10909; https://doi.org/10.3390/app122110909 - 27 Oct 2022
Cited by 41 | Viewed by 15984
Abstract
Chirality plays an important role in the development of many pharmaceuticals, being a general property of ‘handedness’; nevertheless, a large number of pharmaceuticals are still marketed and administered as racemates. Chirality is all around and even within us; indeed, receptors and enzymes are [...] Read more.
Chirality plays an important role in the development of many pharmaceuticals, being a general property of ‘handedness’; nevertheless, a large number of pharmaceuticals are still marketed and administered as racemates. Chirality is all around and even within us; indeed, receptors and enzymes are chiral entities and interact in a specific manner with chiral drugs. Consequently, controlling enantiomeric purity and isolating the enantiomers from chiral drugs remains a crucial subject for analytical, clinical, and regulatory purposes, thus, improving the drug safety profile. The classical examples of spontaneous enantiomerization and severe toxicity related to chirality are represented by ibuprofen and thalidomide, respectively, but numerous other cases have been reported in the literature. This review intends to offer a brief overview on the most common chiral drugs used in therapy for the treatment of various diseases. Full article
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17 pages, 8799 KiB  
Review
Arylation Reactions in the Synthesis of Biologically Important 2,5-Diaryl-1,3,4-Oxadiazoles
by Monika Olesiejuk and Agnieszka Kudelko
Appl. Sci. 2022, 12(15), 7806; https://doi.org/10.3390/app12157806 - 3 Aug 2022
Cited by 4 | Viewed by 1865
Abstract
Apart from carbon atoms, some cyclic molecules contain other elements and play an extraordinary role in human life. Among these systems, 1,3,4-oxadiazole derivatives deserve special attention due to their biological properties such as antibacterial, antifungal, antitumor, and anti-inflammatory properties. They are commonly used [...] Read more.
Apart from carbon atoms, some cyclic molecules contain other elements and play an extraordinary role in human life. Among these systems, 1,3,4-oxadiazole derivatives deserve special attention due to their biological properties such as antibacterial, antifungal, antitumor, and anti-inflammatory properties. They are commonly used in pharmacology, as well as in fungicidal, herbicidal, and insecticidal agricultural applications. The 1,3,4-oxadiazole fragment is connected directly to other aromatic systems and can be found in the structure of some commercially available drugs, or in potential drug candidates in the final pharmacological testing phase. Therefore, scientists are looking for new hybrid materials based on 1,3,4-oxadiazoles and other biologically active molecules. The most popular methods for constructing new carbon–carbon bonds between two aromatic species include direct arylation, condensation, and cross-coupling reactions. This review article, comprising the literature from 2009 to 2022, discusses a number of arylation reactions in the synthesis of 2,5-diaryl-1,3,4-oxadiazole derivatives. Full article
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