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A special issue of Pharmaceuticals (ISSN 1424-8247).

Deadline for manuscript submissions: closed (30 April 2018) | Viewed by 46702

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Dr. Jean Jacques Vanden Eynde

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Formerly Head, Department of Organic Chemistry (FS), University of Mons-UMONS, 7000 Mons, Belgium
Interests: heterocycles; medicinal chemistry; green chemistry; microwave-induced synthesis
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Dear Colleagues,

This Special Issue comprises selected papers from the 3rd International Electronic Conference on Medicinal Chemistry (ECMC-3), held 1–30 November, 2017, on sciforum.net, an online platform for hosting scholarly e-conferences and discussion groups. For more information on ECMC-3, please go to: http://sciforum.net/conference/ecmc-3.

Dr. Jean Jacques Vanden Eynde
Guest Editor

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Related Special Issues

Selected Papers from the 4th International Electronic Conference on Medicinal Chemistry in Pharmaceuticals (5 articles)
Selected Papers from the 5th International Electronic Conference on Medicinal Chemistry in Pharmaceuticals (6 articles)
Selected Papers from the 2nd International Electronic Conference on Medicinal Chemistry in Pharmaceuticals (6 articles)
Selected Papers from the 1st International Electronic Conference on Medicinal Chemistry in Pharmaceuticals (7 articles)

Published Papers (9 papers)

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16 pages, 2104 KiB

Open AccessArticle

Isolation and Structural Characterization of Bioactive Molecules on Prostate Cancer from Mayan Traditional Medicinal Plants

by Rafael Sebastián Fort, Juan M. Trinidad Barnech, Juliette Dourron, Marcos Colazzo, Francisco J. Aguirre-Crespo, María Ana Duhagon and Guzmán Álvarez

Pharmaceuticals 2018, 11(3), 78; https://doi.org/10.3390/ph11030078 - 14 Aug 2018

Cited by 20 | Viewed by 5872

Abstract

Prostate cancer is the most common cancer in men around the world. It is a complex and heterogeneous disease in which androgens and their receptors play a crucial role in the progression and development. The current treatment for prostate cancer is a combination of surgery, hormone therapy, radiation and chemotherapy. Therapeutic agents commonly used in the clinic include steroidal and non-steroidal anti-androgens, such as cyproterone acetate, bicalutamide and enzalutamide. These few agents have multiple adverse effects and are not 100% effective. Several plant compounds and mixtures, including grape seed polyphenol extracts, lycopene and tomato preparations, soy isoflavones, and green tea extracts, have been shown to be effective against prostate cancer cell growth. In vivo activity of some isolated compounds like capsaicin and curcumin was reported in prostate cancer murine models. We prepared a library of plant extracts from traditional Mayan medicine. These plants were selected for their use in the contemporaneous Mayan communities for the treatment of different diseases. The extracts were assessed in a phenotypic screening using LNCaP prostate cancer androgen sensitive cell line, with a fixed dose of 25 μg/mL. MTT assay identified seven out of ten plants with interesting anti-neoplastic activity. Extracts from these plants were subjected to a bioguided fractionation to study their major components. We identified three compounds with anti-neoplastic effects against LNCaP cells, one of which shows selectivity for neoplastic compared to benign cells. Full article

(This article belongs to the Special Issue Selected Papers from the 3rd International Electronic Conference on Medicinal Chemistry)

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14 pages, 2405 KiB

Open AccessArticle

The Potential Protective Effect of Oligoribonucleotides-d-Mannitol Complexes against Thioacetamide-Induced Hepatotoxicity in Mice

by Tetiana Marchyshak, Tetiana Yakovenko, Igor Shmarakov and Zenoviy Tkachuk

Pharmaceuticals 2018, 11(3), 77; https://doi.org/10.3390/ph11030077 - 6 Aug 2018

Cited by 10 | Viewed by 4205

Abstract

This study investigated the potential hepatoprotective effect of oligoribonucleotides-d-mannitol complexes (ORNs-d-M) against thioacetamide (TAA)-induced hepatotoxicity in mice. The hepatoprotective activity of ORNs-d-M was evaluated in thioacetamide (TAA)-treated C57BL/6J. Results indicate that treatment with ORNs-d-M displayed a protective effect at the TAA-induced liver injury. Treatment with ORNs-d-M, starting at 0 h after the administration of TAA, decreased TAA-elevated serum alanine aminotransferase (ALT) and γ-glutamyl transpeptidase (GGT). Activities of glutathione S-transferase (GST) and glutathione peroxidase (GPx), and levels of glutathione (GSH), were enhanced with ORNs-d-M administration, while the hepatic oxidative biomarkers (TBA-reactive substances, protein carbonyl derivatives, protein-SH group) and myeloperoxidase (MPO) activity were reduced. Furthermore, genetic analysis has shown that the ORNs-d-M decreases the expression of mRNA pro-inflammatory cytokines, such as tumor necrosis factor α (TNF-α) and interleukin-6 (IL-6), profibrogenic cytokine-transforming growth factor β1 (TGF-β1), as well as the principal protein of the extracellular matrix—collagen I. The present study demonstrates that ORNs-d-M exerts a protective effect against TAA-induced liver injury, which may be associated with its anti-inflammatory effects, inhibition of overexpression of mRNA cytokines, and direct effects on the metabolism of the toxin. Full article

(This article belongs to the Special Issue Selected Papers from the 3rd International Electronic Conference on Medicinal Chemistry)

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16 pages, 3148 KiB

Open AccessArticle

Complexes of Oligoribonucleotides with d-Mannitol Modulate the Innate Immune Response to Influenza A Virus H1N1 (A/FM/1/47) In Vivo

by Nataliia Melnichuk, Vladimir Kashuba, Svitlana Rybalko and Zenoviy Tkachuk

Pharmaceuticals 2018, 11(3), 73; https://doi.org/10.3390/ph11030073 - 22 Jul 2018

Cited by 6 | Viewed by 4862

Abstract

Rapid replication of the influenza A virus and lung tissue damage caused by exaggerated pro-inflammatory host immune responses lead to numerous deaths. Therefore, novel therapeutic agents that have anti-influenza activities and attenuate excessive pro-inflammatory responses that are induced by an influenza virus infection are needed. Oligoribonucleotides-d-mannitol (ORNs-d-M) complexes possess both antiviral and anti-inflammatory activities. The current research was aimed at studying the ORNs-d-M effects on expression of innate immune genes in mice lungs during an influenza virus infection. Expression of genes was determined by RT-qPCR and Western blot assays. In the present studies, we found that the ORNs-d-M reduced the influenza-induced up-expression of Toll-like receptors (TLRs) (tlr3, tlr7, tlr8), nuclear factor NF-kB (nfkbia, nfnb1), cytokines (ifnε, ifnk, ifna2, ifnb1, ifnγ, il6, il1b, il12a, tnf), chemokines (ccl3, ccl4, сcl5, cxcl9, cxcl10, cxcl11), interferon-stimulated genes (ISGs) (oas1a, oas2, oas3, mx1), and pro-oxidation (nos2, xdh) genes. The ORNs-d-M inhibited the mRNA overexpression of tlr3, tlr7, and tlr8 induced by the influenza virus, which suggests that they impair the upregulation of NF-kB, cytokines, chemokines, ISGs, and pro-oxidation genes induced by the influenza virus by inhibiting activation of the TLR-3, TLR-7, and TLR-8 signaling pathways. By impairing activation of the TLR-3, TLR-7, and TLR-8 signaling pathways, the ORNs-d-M can modulate the innate immune response to an influenza virus infection. Full article

(This article belongs to the Special Issue Selected Papers from the 3rd International Electronic Conference on Medicinal Chemistry)

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14 pages, 2904 KiB

Open AccessArticle

In Silico SAR Studies of HIV-1 Inhibitors

by Ismail Hdoufane, Imane Bjij, Mahmoud Soliman, Alia Tadjer, Didier Villemin, Jane Bogdanov and Driss Cherqaoui

Pharmaceuticals 2018, 11(3), 69; https://doi.org/10.3390/ph11030069 - 13 Jul 2018

Cited by 14 | Viewed by 4555

Abstract

Quantitative Structure Activity Relationships (QSAR or SAR) have helped scientists to establish mathematical relationships between molecular structures and their biological activities. In the present article, SAR studies have been carried out on 89 tetrahydroimidazo[4,5,1-jk][1,4]benzodiazepine (TIBO) derivatives using different classifiers, such as support vector machines, artificial neural networks, random forests, and decision trees. The goal is to propose classification models that will be able to classify TIBO compounds into two groups: high and low inhibitors of HIV-1 reverse transcriptase. Each molecular structure was encoded by 10 descriptors. To check the validity of the established models, all of them were subjected to various validation tests: internal validation, Y-randomization, and external validation. The established classification models have been successful. The correct classification rates reached 100% and 90% in the learning and test sets, respectively. Finally, molecular docking analysis was carried out to understand the interactions between reverse transcriptase enzyme and the TIBO compounds studied. Hydrophobic and hydrogen bond interactions led to the identification of active binding sites. The established models could help scientists to predict the inhibition activity of untested compounds or of novel molecules prior to their synthesis. Therefore, they could reduce the trial and error process in the design of human immunodeficiency virus (HIV) inhibitors. Full article

(This article belongs to the Special Issue Selected Papers from the 3rd International Electronic Conference on Medicinal Chemistry)

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14 pages, 1972 KiB

Open AccessArticle

Looking for Novel Capsid Protein Multimerization Inhibitors of Feline Immunodeficiency Virus

by Natalia Sierra, Christelle Folio, Xavier Robert, Mathieu Long, Christophe Guillon and Guzmán Álvarez

Pharmaceuticals 2018, 11(3), 67; https://doi.org/10.3390/ph11030067 - 10 Jul 2018

Cited by 7 | Viewed by 4794

Abstract

Feline immunodeficiency virus (FIV) is a member of the retroviridae family of viruses. It causes acquired immunodeficiency syndrome (AIDS) in worldwide domestic and non-domestic cats and is a cause of an important veterinary issue. The genome organization of FIV and the clinical characteristics of the disease caused by FIV are similar to human immunodeficiency virus (HIV). Both viruses infect T lymphocytes, monocytes, and macrophages, with a similar replication cycle in infected cells. Thus, the infection of cats with FIV is also a useful tool for the study and development of novel drugs and vaccines against HIV. Anti-retroviral drugs studied extensively with regards to HIV infection have targeted different steps of the virus replication cycle: (1) disruption of the interaction with host cell surface receptors and co-receptors; (2) inhibition of fusion of the virus and cell membranes; (3) blocking of the reverse transcription of viral genomic RNA; (4) interruption of nuclear translocation and integration of viral DNA into host genomes; (5) prevention of viral transcript processing and nuclear export; and (6) inhibition of virion assembly and maturation. Despite the great success of anti-retroviral therapy in slowing HIV progression in humans, a similar therapy has not been thoroughly investigated for FIV infection in cats, mostly because of the little structural information available for FIV proteins. The FIV capsid protein (CA) drives the assembly of the viral particle, which is a critical step in the viral replication cycle. During this step, the CA protein oligomerizes to form a protective coat that surrounds the viral genome. In this work, we perform a large-scale screening of four hundred molecules from our in-house library using an in vitro assembly assay of p24, combined with microscale thermophoresis, to estimate binding affinity. This screening led to the discovery of around four novel hits that inhibited capsid assembly in vitro. These may provide new antiviral drugs against FIV. Full article

(This article belongs to the Special Issue Selected Papers from the 3rd International Electronic Conference on Medicinal Chemistry)

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10 pages, 7069 KiB

Open AccessArticle

A Short Peptide Inhibitor as an Activity-Based Probe for Matriptase-2

by Martin Mangold, Michael Gütschow and Marit Stirnberg

Pharmaceuticals 2018, 11(2), 49; https://doi.org/10.3390/ph11020049 - 21 May 2018

Cited by 7 | Viewed by 4195

Abstract

Matriptase-2 is a type II transmembrane serine protease and a key regulator of systemic iron homeostasis. Since the activation mechanism and several features of the physiological role of matriptase-2 are not fully understood, there is strong need for analytical tools to perform tasks such as distinguishing active and inactive matriptase-2. For this purpose we present a short biotinylated peptide derivative with a chloromethyl ketone group, biotin-RQRR-CMK, as an activity-based probe for matriptase-2. Biotin-RQRR-CMK was kinetically characterized and exhibited a second-order rate constant of inactivation (k_inac/K_i) of 10,800 M⁻¹ s⁻¹ towards the matriptase-2 activity in the supernatant of transfected human embryonic kidney (HEK) cells. Biotin-RQRR-CMK was able to label active matriptase-2, as visualized in western blot experiments. Pretreatment with aprotinin, an active-site directed inhibitor of serine proteases, protected matriptase-2 from the reaction with biotin-RQRR-CMK. Full article

(This article belongs to the Special Issue Selected Papers from the 3rd International Electronic Conference on Medicinal Chemistry)

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15 pages, 3938 KiB

Open AccessArticle

NUC041, a Prodrug of the DNA Methytransferase Inhibitor 5-aza-2′,2′-Difluorodeoxycytidine (NUC013), Leads to Tumor Regression in a Model of Non-Small Cell Lung Cancer

by Richard Daifuku, Sheila Grimes and Murray Stackhouse

Pharmaceuticals 2018, 11(2), 36; https://doi.org/10.3390/ph11020036 - 23 Apr 2018

Cited by 3 | Viewed by 4797

Abstract

5-aza-2′,2′-difluorodeoxycytidine (NUC013) has been shown to be significantly safer and more effective than decitabine in xenograft models of human leukemia and colon cancer. However, it suffers from a similar short half-life as other DNA methyltransferase inhibitors with a 5-azacytosine base, which is problematic for nucleosides that primarily target tumor cells in S phase. Because of the relative instability of 5-azanucleosides, a prodrug approach was developed to improve the pharmacology of NUC013. NUC013 was conjugated with trimethylsilanol (TMS) at the 3′ and 5′ position of the sugar, rendering the molecule hydrophobic and producing 3′,5′-di-trimethylsilyl-2′,2′-difluoro-5-azadeoxycytidine (NUC041). NUC041 was designed to be formulated in a hydrophobic vehicle, protecting it from deamination and hydrolysis. In contact with blood, the TMS moieties are readily hydrolyzed to release NUC013. The half-life of NUC013 administered intravenously in mice is 20.1 min, while that of NUC013 derived from intramuscular NUC041 formulated in a pegylated-phospholipid depot is 3.4 h. In a NCI-H460 xenograft of non-small cell lung cancer, NUC013 was shown to significantly inhibit tumor growth and improve survival. Treatment with NUC041 also led to significant tumor growth inhibition. However, NUC041-treated mice had significantly more tumors ulcerate than either NUC013 treated mice or saline control mice, and such ulceration occurred at significantly lower tumor volumes. In these nude mice, tumor regression was likely mediated by the derepression of the tumor suppressor gene p53 and resultant activation of natural killer (NK) cells. Full article

(This article belongs to the Special Issue Selected Papers from the 3rd International Electronic Conference on Medicinal Chemistry)

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11 pages, 999 KiB

Open AccessArticle

Vitamin E Phosphate Nucleoside Prodrugs: A Platform for Intracellular Delivery of Monophosphorylated Nucleosides

by Richard Daifuku, Michael Koratich and Murray Stackhouse

Pharmaceuticals 2018, 11(1), 16; https://doi.org/10.3390/ph11010016 - 6 Feb 2018

Cited by 8 | Viewed by 6021

Abstract

Vitamin E phosphate (VEP) nucleoside prodrugs are designed to bypass two mechanisms of tumor resistance to therapeutic nucleosides: nucleoside transport and kinase downregulation. Certain isoforms of vitamin E (VE) have shown activity against solid and hematologic tumors and result in chemosensitization. Because gemcitabine is one of the most common chemotherapeutics for the treatment of cancer, it was used to demonstrate the constructs utility. Four different VE isoforms were conjugated with gemcitabine at the 5′ position. Two of these were δ-tocopherol-monophosphate (MP) gemcitabine (NUC050) and δ-tocotrienol-MP gemcitabine (NUC052). NUC050 was shown to be able to deliver gemcitabine-MP intracellularly by a nucleoside transport independent mechanism. Its half-life administered IV in mice was 3.9 h. In a mouse xenograft model of non-small cell lung cancer (NSCLC) NCI-H460, NUC050 at a dose of 40 mg/kg IV qwk × 4 resulted in significant inhibition to tumor growth on days 11–31 (p < 0.05) compared to saline control (SC). Median survival was 33 days (NUC050) vs. 25.5 days (SC) ((hazard ratio) HR = 0.24, p = 0.017). Further, NUC050 significantly inhibited tumor growth compared to historic data with gemcitabine at 135 mg/kg IV q5d × 3 on days 14–41 (p < 0.05). NUC052 was administered at a dose of 40 mg/kg IV qwk × 2 followed by 50 mg/kg qwk × 2. NUC052 resulted in inhibition to tumor growth on days 14–27 (p < 0.05) and median survival was 34 days (HR = 0.27, p = 0.033). NUC050 and NUC052 have been shown to be safe and effective in a mouse xenograft of NSCLC. Full article

(This article belongs to the Special Issue Selected Papers from the 3rd International Electronic Conference on Medicinal Chemistry)

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32 pages, 9090 KiB

Open AccessMeeting Report

Third International Electronic Conference on Medicinal Chemistry (ECMC-3)

by Annie Mayence and Jean Jacques Vanden Eynde

Pharmaceuticals 2018, 11(1), 18; https://doi.org/10.3390/ph11010018 - 9 Feb 2018

Cited by 1 | Viewed by 6200

Abstract

The third International Electronic Conference on Medicinal Chemistry, organized and sponsored by MDPI AG, publisher, and the journal Pharmaceuticals, took place in November 2017 on the SciForum website (www.sciforum.net/conference/ecmc-3). Around 300 authors from 34 different countries participated at the event, which hosted more than 70 presentations, keynotes, videos, and posters. A short description of some works presented during that scientific meeting is disclosed in this report. Full article

(This article belongs to the Special Issue Selected Papers from the 3rd International Electronic Conference on Medicinal Chemistry)

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