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Selected Papers from the 8th Central European Conference ‘Chemistry towards Biology’ (CTB-2016)

A special issue of Molecules (ISSN 1420-3049).

Deadline for manuscript submissions: closed (30 September 2016) | Viewed by 122892

Special Issue Editors

Prof. Dr. Josef Jampilek

E-Mail Website
Guest Editor
1. Department of Analytical Chemistry, Faculty of Natural Sciences, Comenius University, Ilkovicova 6, 84215 Bratislava, Slovakia
2. Department of Chemical Biology, Faculty of Science, Palacky University, Olomouc, Slechtitelu 27, 78371 Olomouc, Czech Republic
Interests: medicinal chemistry; drug design; structure–activity relationships; pharmaceutical analysis; polymorphism; drug bioavailability; ADME; nanoparticles; nanoformulations; controlled/targeted delivery
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Atanas G. Atanasov

grade E-Mail Website
Guest Editor
1. Ludwig Boltzmann Institute for Digital Health and Patient Safety, Medical University of Vienna, Spitalgasse 23, 1090 Vienna, Austria
2. Institute of Genetics and Animal Biotechnology of the Polish Academy of Sciences, Jastrzebiec, 05-552 Magdalenka, Poland
Interests: molecular medicine; biotechnology; digital health; open innovation; natural products
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The 8th Central European Conference, “Chemistry towards Biology” (CTB-2016), will be held at Hotel Myslivna, Brno, Czech Republic from 28 August to 1 September, 2016.

The Central European Conference, “Chemistry towards Biology”, has been known as a prestigious international symposium. These high-quality series of meetings cover the field of biomedical sciences. The aim of this conference is to develop a platform for scientific contacts between researchers dealing with biomedical sciences from European and other countries, and to support cooperation between scientists in this field. Excellent speakers from all over the world will present their results within individual sections of CTB-2016. For all details please see https://sites.google.com/site/ctb2016brno, where the full list of presenters is available, including Marc Diederich, Daniel R. Enriz, Stephen Hanessian, Danijel Kikelj, Jaroslav Koča, Henryk Kozłowski, Dariusz Matosiuk, Stephen Neidle, András Perczel, Vladimír Sklenář, Volkmar Weissig, and many others.

Participants of the conference are cordially invited to contribute original research papers or reviews to this Special Issue of Molecules.

Assoc. Prof. Dr. Josef Jampilek
Prof. Dr. Atanas G. Atanasov
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
  • bioactive natural compounds
  • molecular biology
  • structure
  • function and interactions of proteins and nucleic acids
  • ADME
  • drug delivery systems
  • biomaterials

Published Papers (18 papers)

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3651 KiB  
Article
Comparison of Hydrogels Based on Commercial Chitosan and Beetosan® Containing Nanosilver
by Bożena Tyliszczak, Anna Drabczyk and Sonia Kudłacik
Molecules 2017, 22(1), 61; https://doi.org/10.3390/molecules22010061 - 31 Dec 2016
Cited by 14 | Viewed by 5686
Abstract
Two series of hydrogels on the basis of commercial chitosan and chitosan derived from naturally expired honeybees are presented in this article. Sorption capacity and behavior of both kind of materials in simulated body fluids such as Ringer’s liquid or artificial saliva have [...] Read more.
Two series of hydrogels on the basis of commercial chitosan and chitosan derived from naturally expired honeybees are presented in this article. Sorption capacity and behavior of both kind of materials in simulated body fluids such as Ringer’s liquid or artificial saliva have been determined and compared. Presence of functional groups in synthesized materials have been determined by means of FT-IR spectroscopy. Structure and homogeneity of their surface have been defined using Scanning Electron Microscopy. Based on the conducted research, it can be stated that both chitosan and Beetosan® hydrogels have very similar characteristics. It is worth noting that synthesis of such materials is environmentally friendly and leads to obtaining polymers that can be used for biomedical applications. Tested materials are characterized by low sorption capacity and do not have a negative impact on simulated body fluids. Moreover, based on the cell lines studies, it can be stated that Beetosan® hydrogels have a negative influence on cells of cancerous origin and, what is important, significantly less adverse effects on fibroblasts. Full article
(This article belongs to the Special Issue Selected Papers from the 8th Central European Conference ‘Chemistry towards Biology’ (CTB-2016))
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8104 KiB  
Article
Spectroscopic Studies on the Molecular Ageing of Serum Albumin
by Mariola Chudzik, Małgorzata Maciążek-Jurczyk, Bartosz Pawełczak and Anna Sułkowska
Molecules 2017, 22(1), 34; https://doi.org/10.3390/molecules22010034 - 27 Dec 2016
Cited by 24 | Viewed by 6598
Abstract
Pathological states in the organism, e.g., renal or hepatic diseases, cataract, dysfunction of coronary artery, diabetes mellitus, and also intensive workout, induce the structural modification of proteins called molecular ageing or N-A isomerization. The aim of this study was to analyze the structural [...] Read more.
Pathological states in the organism, e.g., renal or hepatic diseases, cataract, dysfunction of coronary artery, diabetes mellitus, and also intensive workout, induce the structural modification of proteins called molecular ageing or N-A isomerization. The aim of this study was to analyze the structural changes of serum albumin caused by alkaline ageing using absorption, spectrofluorescence, and circular dichroism spectroscopy. The N-A isomerization generates significant changes in bovine (BSA) and human (HSA) serum albumin subdomains—the greatest changes were observed close to the tryptophanyl (Trp) and tyrosyl (Tyr) residue regions while a smaller change was observed in phenyloalanine (Phe) environment. Moreover, the changes in the polarity of the Trp neighborhood as well as the impact of the ageing process on α-helix, β-sheet content, and albumin molecule rotation degree have been analyzed. Based on the spectrofluorescence study, the alterations in metoprolol binding affinity to the specific sites that increase the toxicity of the drug were investigated. Full article
(This article belongs to the Special Issue Selected Papers from the 8th Central European Conference ‘Chemistry towards Biology’ (CTB-2016))
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3311 KiB  
Article
The Influence of Anionic Initiator on the Selected Properties of Poly-N-Isopropyl Acrylamide Evaluated for Controlled Drug Delivery
by Agnieszka Gola, Tomasz Knysak and Witold Musial
Molecules 2017, 22(1), 23; https://doi.org/10.3390/molecules22010023 - 26 Dec 2016
Cited by 8 | Viewed by 4967
Abstract
The aim of the study was to monitor the influence of increasing initiator concentrations on the properties of poly-N-isopropylacrylamide (polyNIPA) nanoparticles obtained via surfactant free precipitation polymerization (SFPP). In all studied systems P-001 to P-1, the same amount of monomer was [...] Read more.
The aim of the study was to monitor the influence of increasing initiator concentrations on the properties of poly-N-isopropylacrylamide (polyNIPA) nanoparticles obtained via surfactant free precipitation polymerization (SFPP). In all studied systems P-001 to P-1, the same amount of monomer was used, and increasing amounts of potassium persulphate (KPS). The course of each reaction was monitored by measuring the conductivity of the whole system. The resulting composition of products was confirmed by attenuated total reflectance within Fourier transformed infrared spectroscopy (ATR-FTIR) measurements. The hydrodynamic diameters with polydispersity index (PDI) and zeta potential (ZP) were measured in aqueous dispersions of the synthesized polymers in dynamic light scattering (DLS) device (λ = 678 nm), and were found to be for P-1: 20.33 nm (PDI = 0.49) and −7 mV, for P-05: 22.24 nm (PDI = 0.39) and −5 mV, for P-01: 50.14 nm (PDI = 0.49) and −3 mV, for P-005: 62.75 nm (PDI = 0.54) and −3 mV and for P-001: 509.4 nm (PDI = 0.61) and −12 mV at 18 °C, respectively. Initiator concentration affects the size and ZP of particles. The hydrodynamic diameter decreases with initiator concentration increase, whereas the time of the reaction decreases when the initiator concentration increases. This fact is reflected in the observed values of conductivity in the course of the performed reaction. Evaluated volume phase transition temperature in the range of 32 °C enables further research of the nanoparticles as thermosensitive drug carriers. Full article
(This article belongs to the Special Issue Selected Papers from the 8th Central European Conference ‘Chemistry towards Biology’ (CTB-2016))
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2696 KiB  
Article
Methotrexate and Cytarabine—Loaded Nanocarriers for Multidrug Cancer Therapy. Spectroscopic Study
by Danuta Pentak, Violetta Kozik, Andrzej Bąk, Paulina Dybał, Aleksander Sochanik and Josef Jampilek
Molecules 2016, 21(12), 1689; https://doi.org/10.3390/molecules21121689 - 08 Dec 2016
Cited by 24 | Viewed by 5874
Abstract
Determining the properties of nanoparticles obtained by novel methods and defining the scope of their application as drug carriers has important practical significance. This article presents the pioneering studies concerning high degree incorporation of cytarabine (AraC) and methotrexate (MTX) into liposome vesicles. The [...] Read more.
Determining the properties of nanoparticles obtained by novel methods and defining the scope of their application as drug carriers has important practical significance. This article presents the pioneering studies concerning high degree incorporation of cytarabine (AraC) and methotrexate (MTX) into liposome vesicles. The main focus of this study were cytarabine-methotrexate-dipalmitoylphosphatidylcholine (DPPC) interactions observed in the gel and fluid phases of DPPC bilayers. The proposed new method of use the Transmittance2919/2850 ratio presented in our research is sensitive to subtle changes in conformational order resulting from rotations, kinks and bends of the lipid chains. The transition temperatures characterized by Fourier Transform Infrared Spectroscopy (FT-IR) were consistent with the results obtained by Differential Scanning Calorimetry (DSC). Transmission Electron Microscopy (TEM) was used in order to determine the size and shape of the liposomes obtained. The mutual interactions occurring between the drugs studied and the phospholipids were analyzed using the Nuclear Magnetic Resonance (NMR). Full article
(This article belongs to the Special Issue Selected Papers from the 8th Central European Conference ‘Chemistry towards Biology’ (CTB-2016))
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748 KiB  
Communication
Synthesis and Determination of Physicochemical Properties of New 3-(4-Arylpiperazin-1-yl)-2-hydroxypropyl 4-Alkoxyethoxybenzoates
by Pavlina Marvanova, Tereza Padrtova, Klara Odehnalova, Ondrej Hosik, Michal Oravec and Petr Mokry
Molecules 2016, 21(12), 1682; https://doi.org/10.3390/molecules21121682 - 07 Dec 2016
Cited by 5 | Viewed by 5022
Abstract
Nine new dihydrochloride salts of 3-(4-arylpiperazin-1-yl)-2-hydroxypropyl 4-alkoxyethoxybenzoates were designed and synthesized. The physicochemical properties such as lipophilicity index (log kw) and dissociation constant (pKa) were experimentally determined and compared to the software calculated data. The lipophilicity index was [...] Read more.
Nine new dihydrochloride salts of 3-(4-arylpiperazin-1-yl)-2-hydroxypropyl 4-alkoxyethoxybenzoates were designed and synthesized. The physicochemical properties such as lipophilicity index (log kw) and dissociation constant (pKa) were experimentally determined and compared to the software calculated data. The lipophilicity index was determined by means of reversed-phase high performance liquid chromatography (RP-HPLC). The pKa values were determined by means of capillary zone electrophoresis. The “drug-likeness” properties according to the Lipinski Rule of Five and prediction of possible blood–brain barrier penetration were computed and discussed. Full article
(This article belongs to the Special Issue Selected Papers from the 8th Central European Conference ‘Chemistry towards Biology’ (CTB-2016))
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701 KiB  
Article
Synthesis and Antifungal Screening of 2-{[1-(5-Alkyl/arylalkylpyrazin-2-yl)ethylidene]hydrazono}-1,3-thiazolidin-4-ones
by Veronika Opletalova, Jan Dolezel, Jiri Kunes, Vladimir Buchta, Marcela Vejsova and Marta Kucerova-Chlupacova
Molecules 2016, 21(11), 1592; https://doi.org/10.3390/molecules21111592 - 23 Nov 2016
Cited by 9 | Viewed by 6056
Abstract
Two novel thiosemicarbazones and eight novel 2-{[1-(5-alkyl/arylalkylpyrazin-2-yl)ethylidene]hydrazono}-1,3-thiazolidin-4-ones were prepared and tested against a panel of eight fungal strains–Candida albicans ATCC 44859, Candida tropicalis 156, Candida krusei E 28, Candida glabrata 20/I, Trichosporon asahii 1188, Aspergillus fumigatus 231, Lichtheimia corymbifera 272, and Trichophyton [...] Read more.
Two novel thiosemicarbazones and eight novel 2-{[1-(5-alkyl/arylalkylpyrazin-2-yl)ethylidene]hydrazono}-1,3-thiazolidin-4-ones were prepared and tested against a panel of eight fungal strains–Candida albicans ATCC 44859, Candida tropicalis 156, Candida krusei E 28, Candida glabrata 20/I, Trichosporon asahii 1188, Aspergillus fumigatus 231, Lichtheimia corymbifera 272, and Trichophyton interdigitale 445. 1,3-Thiazolidin-4-ones exhibited activity against all strains, the most potent derivative was 2-{[1-(5-butylpyrazin-2-yl)ethylidene]hydrazono}e-1,3-thiazolidin-4-one. Susceptibility of C. glabrata to the studied 1,3-thiazolidin-4-ones (minimum inhibitory concentrations (MICs) were in the range 0.57 to 2.78 mg/L) is of great interest as this opportunistic pathogen is poorly susceptible to azoles and becomes resistant to echinocandins. Antifungal potency of thiosemicarbazones was slightly lower than that of 1,3-thiazolidin-4-ones. Full article
(This article belongs to the Special Issue Selected Papers from the 8th Central European Conference ‘Chemistry towards Biology’ (CTB-2016))
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11367 KiB  
Article
Characteristics of the Protoporphyrin IX Binding Sites on Human Serum Albumin Using Molecular Docking
by Leszek Sułkowski, Bartosz Pawełczak, Mariola Chudzik and Małgorzata Maciążek-Jurczyk
Molecules 2016, 21(11), 1519; https://doi.org/10.3390/molecules21111519 - 17 Nov 2016
Cited by 17 | Viewed by 6890
Abstract
Human serum albumin (HSA) is the main plasma protein responsible for a distribution of drugs in the human circulatory system. The binding to HSA is one of the factors that determines both the pharmacological actions and the side effects of drugs. The derivative [...] Read more.
Human serum albumin (HSA) is the main plasma protein responsible for a distribution of drugs in the human circulatory system. The binding to HSA is one of the factors that determines both the pharmacological actions and the side effects of drugs. The derivative of heme, protoporphyrin IX (PpIX), is a hydrophobic photosensitizer widely used in photodynamic diagnosis and therapy of various malignant disorders. Using absorption and fluorescence spectroscopy, it has been demonstrated that PpIX forms complexes with HSA. Its binding sites in the tertiary structure of HSA were found in the subdomains IB and IIA. PpIX binds to HSA in one class of binding sites with the association constant of 1.68 × 105 M−1 and 2.30 × 105 M−1 for an excitation at wavelength λex = 280 nm and 295 nm, respectively. The binding interactions between HSA and PpIX have been studied by means of molecular docking simulation using the CLC Drug Discovery Workbench (CLC DDWB) computer program. PpIX creates a strong ‘sandwich-type’ complex between its highly conjugated porphine system and aromatic side chains of tryptophan and tyrosine. In summary, fluorescent studies on binding interactions between HSA and PpIX have been confirmed by the results of computer simulation. Full article
(This article belongs to the Special Issue Selected Papers from the 8th Central European Conference ‘Chemistry towards Biology’ (CTB-2016))
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1339 KiB  
Article
Natural Deep Eutectic Solvents (NADES) as a Tool for Bioavailability Improvement: Pharmacokinetics of Rutin Dissolved in Proline/Glycine after Oral Administration in Rats: Possible Application in Nutraceuticals
by Marta Faggian, Stefania Sut, Beatrice Perissutti, Valeria Baldan, Iztok Grabnar and Stefano Dall’Acqua
Molecules 2016, 21(11), 1531; https://doi.org/10.3390/molecules21111531 - 14 Nov 2016
Cited by 152 | Viewed by 15610
Abstract
There is a need for innovation in plant-derived pharmaceuticals, food supplements and nutraceutical products regarding the use of more eco-sustainable solvents for their extraction. Furthermore, the poor oral bioavailability of several phytochemicals with health promoting effects stimulates the research in the field of [...] Read more.
There is a need for innovation in plant-derived pharmaceuticals, food supplements and nutraceutical products regarding the use of more eco-sustainable solvents for their extraction. Furthermore, the poor oral bioavailability of several phytochemicals with health promoting effects stimulates the research in the field of pharmaceutical formulations. Natural Deep Eutectic Solvents (NADES) are formed by natural compounds, and can be considered as future solvents being especially useful for the preparation of nutraceuticals and food-grade extracts. In this paper various NADES were prepared using sugars, aminoacids and organic acids. Rutin (quercetin-3-O-α-l-rhamnopyranosyl-(1→6))-β-d-glucopyranose) was used as a model compound to study NADES. Moreover, the effect of various eutectic mixtures on rutin’s water solubility was studied. Proline/glutamic acid (2:1) and proline/choline chloride (1:1) mixtures have a solubility comparable to ethanol. The proline/glutamic acid (2:1) eutectic containing rutin was used in a pharmacokinetic study in Balb/c mice while bioavailability was compared to oral dosing of water suspension. Plasmatic levels of rutin were measured by HPLC-MS/MS showing increased levels and longer period of rutin permanence in plasma of NADES treated animals. This paper reports the possible use of non-toxic NADES for pharmaceutical and nutraceutical preparations. Full article
(This article belongs to the Special Issue Selected Papers from the 8th Central European Conference ‘Chemistry towards Biology’ (CTB-2016))
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2288 KiB  
Article
Feasibility of Fraction Collection in HPLC Systems with Evaporative Light Scattering Detector: Analysis of Pectinatella magnifica
by Jiří Pazourek and Karel Šmejkal
Molecules 2016, 21(11), 1495; https://doi.org/10.3390/molecules21111495 - 08 Nov 2016
Cited by 2 | Viewed by 5730
Abstract
The use of a liquid chromatography (LC) splitter inserted between an HPLC column and an evaporative light scattering detector (ELSD) is described. This paper aims to show the feasibility of using the splitter in an HPLC-ELSD system to fractionate a model mixture of [...] Read more.
The use of a liquid chromatography (LC) splitter inserted between an HPLC column and an evaporative light scattering detector (ELSD) is described. This paper aims to show the feasibility of using the splitter in an HPLC-ELSD system to fractionate a model mixture of analytes, namely salicin (2-(hydroxymethyl)-phenyl-β-d-glucopyranoside) and glucose. The retention factors and efficiency of the separation were studied under various temperatures and water contents in the mobile phase in order to clarify the mechanism of polyols separation on a diol column under the conditions of hydrophilic liquid chromatography (HILIC). Finally, the system was applied to a biological sample (a lyophilized colony gel of Pectinatella magnifica), where the presence of fructose and glucose was confirmed. Full article
(This article belongs to the Special Issue Selected Papers from the 8th Central European Conference ‘Chemistry towards Biology’ (CTB-2016))
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587 KiB  
Article
Assessment of Chemical Impact of Invasive Bryozoan Pectinatella magnifica on the Environment: Cytotoxicity and Antimicrobial Activity of P. magnifica Extracts
by Peter Kollar, Karel Šmejkal, Hana Salmonová, Eva Vlková, Olga Lepšová-Skácelová, Zuzana Balounová, Josef Rajchard, Josef Cvačka, Libor Jaša, Pavel Babica and Jiří Pazourek
Molecules 2016, 21(11), 1476; https://doi.org/10.3390/molecules21111476 - 04 Nov 2016
Cited by 7 | Viewed by 6768
Abstract
Pectinatella magnifica, an invasive bryozoan, might significantly affect ecosystem balance due to its massive occurrence in many areas in Europe and other parts of the world. Biological and chemical analyses are needed to get complete information about the impact of the animal [...] Read more.
Pectinatella magnifica, an invasive bryozoan, might significantly affect ecosystem balance due to its massive occurrence in many areas in Europe and other parts of the world. Biological and chemical analyses are needed to get complete information about the impact of the animal on the environment. In this paper, we aimed to evaluate in vitro cytotoxic effects of five extracts prepared from P. magnifica using LDH assay on THP-1 cell line. Antimicrobial activities of extracts against 22 different bacterial strains were tested by microdilution method. Our study showed that all extracts tested, except aqueous portion, demonstrated LD50 values below 100 μg/mL, which indicates potential toxicity. The water extract of P. magnifica with LD50 value of 250 μg/mL also shows potentially harmful effects. Also, an environmental risk resulting from the presence and increasing biomass of potentially toxic benthic cyanobacteria in old colonies should not be underestimated. Toxicity of Pectinatella extracts could be partially caused by presence of Aeromonas species in material, since we found members of these genera as most abundant bacteria associated with P. magnifica. Furthermore, P. magnifica seems to be a promising source of certain antimicrobial agents. Its methanolic extract, hexane, and chloroform fractions possessed selective inhibitory effect on some potential pathogens and food spoiling bacteria in the range of MIC 0.5–10 mg/mL. Future effort should be made to isolate and characterize the content compounds derived from P. magnifica, which could help to identify the substance(s) responsible for the toxic effects of P. magnifica extracts. Full article
(This article belongs to the Special Issue Selected Papers from the 8th Central European Conference ‘Chemistry towards Biology’ (CTB-2016))
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1001 KiB  
Article
Synthesis and Formulation of Thermosensitive Drug Carrier for Temperature Triggered Delivery of Naproxen Sodium
by Monika Gasztych, Agnieszka Gola, Justyna Kobryń and Witold Musiał
Molecules 2016, 21(11), 1473; https://doi.org/10.3390/molecules21111473 - 04 Nov 2016
Cited by 8 | Viewed by 4915
Abstract
Nanospheres and microspheres are known as a multipurpose compounds and are used in various branches of science. Recent controlled delivery systems for drugs are also based on poly-micro and nanospheres. In our study we describe an investigation of the influence of thermosensitive polymer [...] Read more.
Nanospheres and microspheres are known as a multipurpose compounds and are used in various branches of science. Recent controlled delivery systems for drugs are also based on poly-micro and nanospheres. In our study we describe an investigation of the influence of thermosensitive polymer N-isopropylacrylamide (NIPA) on the release of the drug naproxen sodium (NS) with a hydrogel hydroxypropyl methylcellulose (HPMC) base. The hydrodynamic diameter (DH) of the obtained polymer was measured by using dynamic light scattering (DLS) at a wavelength of 678 nm. Hydrogel formulations of NS were prepared in a specific way ex tempore. NS was sprinkled on the surface of a distilled water, then polymer soluted in water was added. Afterward, HPMC was affixed to the solution. Prepared samples were stored at room temperature for 24 h. Release tests showed that modification of thevcross-linker type influenced the properties of synthesized polymeric particles. The NIPA derivatives obtained via surfactant free precipitation polymerization (SFPP) may be formulated as hydrogel preparations using HPMC. The obtained formulations presented varied half-release times, depending on the type of applied NIPA derivatives in hydrogel formulations. At 18 °C, the release rates were lower comparing to the reference HPMC hydrogel, whereas at 42 °C, the release rates were significantly higher. The synthesized thermosensitive polymers enabled temperature-triggered release of NS. Full article
(This article belongs to the Special Issue Selected Papers from the 8th Central European Conference ‘Chemistry towards Biology’ (CTB-2016))
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1816 KiB  
Article
Developing HIV-1 Protease Inhibitors through Stereospecific Reactions in Protein Crystals
by Folasade M. Olajuyigbe, Nicola Demitri, Rita De Zorzi and Silvano Geremia
Molecules 2016, 21(11), 1458; https://doi.org/10.3390/molecules21111458 - 31 Oct 2016
Viewed by 5908
Abstract
Protease inhibitors are key components in the chemotherapy of HIV infection. However, the appearance of viral mutants routinely compromises their clinical efficacy, creating a constant need for new and more potent inhibitors. Recently, a new class of epoxide-based inhibitors of HIV-1 protease was [...] Read more.
Protease inhibitors are key components in the chemotherapy of HIV infection. However, the appearance of viral mutants routinely compromises their clinical efficacy, creating a constant need for new and more potent inhibitors. Recently, a new class of epoxide-based inhibitors of HIV-1 protease was investigated and the configuration of the epoxide carbons was demonstrated to play a crucial role in determining the binding affinity. Here we report the comparison between three crystal structures at near-atomic resolution of HIV-1 protease in complex with the epoxide-based inhibitor, revealing an in-situ epoxide ring opening triggered by a pH change in the mother solution of the crystal. Increased pH in the crystal allows a stereospecific nucleophile attack of an ammonia molecule onto an epoxide carbon, with formation of a new inhibitor containing amino-alcohol functions. The described experiments open a pathway for the development of new stereospecific protease inhibitors from a reactive lead compound. Full article
(This article belongs to the Special Issue Selected Papers from the 8th Central European Conference ‘Chemistry towards Biology’ (CTB-2016))
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889 KiB  
Article
Novel Halogenated Pyrazine-Based Chalcones as Potential Antimicrobial Drugs
by Marta Kucerova-Chlupacova, Veronika Vyskovska-Tyllova, Lenka Richterova-Finkova, Jiri Kunes, Vladimir Buchta, Marcela Vejsova, Pavla Paterova, Lucia Semelkova, Ondrej Jandourek and Veronika Opletalova
Molecules 2016, 21(11), 1421; https://doi.org/10.3390/molecules21111421 - 27 Oct 2016
Cited by 29 | Viewed by 7506
Abstract
Chalcones, i.e., compounds with the chemical pattern of 1,3-diphenylprop-2-en-1-ones, exert a wide range of bio-activities, e.g., antioxidant, anti-inflammatory, anticancer, anti-infective etc. Our research group has been focused on pyrazine analogues of chalcones; several series have been synthesized and tested in vitro on antifungal [...] Read more.
Chalcones, i.e., compounds with the chemical pattern of 1,3-diphenylprop-2-en-1-ones, exert a wide range of bio-activities, e.g., antioxidant, anti-inflammatory, anticancer, anti-infective etc. Our research group has been focused on pyrazine analogues of chalcones; several series have been synthesized and tested in vitro on antifungal and antimycobacterial activity. The highest potency was exhibited by derivatives with electron withdrawing groups (EWG) in positions 2 and 4 of the ring B. As halogens also have electron withdrawing properties, novel halogenated derivatives were prepared by Claisen-Schmidt condensation. All compounds were submitted for evaluation of their antifungal and antibacterial activity, including their antimycobacterial effect. In the antifungal assay against eight strains of selected fungi, growth inhibition of Candida glabrata and Trichophyton interdigitale (formerly T. mentagrophytes) was shown by non-alkylated derivatives with 2-bromo or 2-chloro substitution. In the panel of selected bacteria, 2-chloro derivatives showed the highest inhibitory effect on Staphylococcus sp. In addition, all products were also screened for their antimycobacterial activity against Mycobacterium tuberculosis H37RV My 331/88, M. kansasii My 235/80, M. avium 152/80 and M. smegmatis CCM 4622. Some of the examined compounds, inhibited growth of M. kansasii and M. smegmatis with minimum inhibitory concentrations (MICs) comparable with those of isoniazid. Full article
(This article belongs to the Special Issue Selected Papers from the 8th Central European Conference ‘Chemistry towards Biology’ (CTB-2016))
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958 KiB  
Article
The Determination of Food Dyes in Vitamins by RP-HPLC
by Monika Šuleková, Alexander Hudák and Miroslava Smrčová
Molecules 2016, 21(10), 1368; https://doi.org/10.3390/molecules21101368 - 17 Oct 2016
Cited by 25 | Viewed by 9903
Abstract
Reversed-phase high performance liquid chromatography (RP-HPLC) for the determination of five synthetic food dyes (Quinoline Yellow E104, Sunset Yellow E110, Ponceau 4R E124, Tartrazine E102 and Carmine E120) in vitamins was used. The dyes were analyzed within 10 min using a column with [...] Read more.
Reversed-phase high performance liquid chromatography (RP-HPLC) for the determination of five synthetic food dyes (Quinoline Yellow E104, Sunset Yellow E110, Ponceau 4R E124, Tartrazine E102 and Carmine E120) in vitamins was used. The dyes were analyzed within 10 min using a column with stationary phase C 18 (250 mm × 4.6 mm, 5 μm) at 40 °C with isocratic elution, and the mobile phase contained acetonitrile and a mixture of CH3COONa:CH3OH (85:15, v/v) in a ratio of 10:90 (v/v) for yellow-colored capsules and 20:80 (v/v) for red-colored capsules, respectively. A diode-array detector was used to monitor the dyes between 190 and 800 nm. It was established that the analyzed samples contained synthetic dyes in a concentration range from 79.5 ± 0.01 μg/capsule of Ponceau 4R, E124 to 524 ± 0.01 μg/capsule of Tartrazine, E102. The obtained results were compared with existing acceptable daily intakes (ADIs) for individual dyes. This paper provides information about the content of dyes in samples of vitamins. This information is not generally available to consumers. Full article
(This article belongs to the Special Issue Selected Papers from the 8th Central European Conference ‘Chemistry towards Biology’ (CTB-2016))
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1815 KiB  
Article
The Structure–Antimicrobial Activity Relationships of a Promising Class of the Compounds Containing the N-Arylpiperazine Scaffold
by Ivan Malík, Jozef Csöllei, Josef Jampílek, Lukáš Stanzel, Iveta Zadražilová, Jan Hošek, Šárka Pospíšilová, Alois Čížek, Aidan Coffey and Jim O’Mahony
Molecules 2016, 21(10), 1274; https://doi.org/10.3390/molecules21101274 - 26 Sep 2016
Cited by 16 | Viewed by 5572
Abstract
This research was focused on in silico characterization and in vitro biological testing of the series of the compounds carrying a N-arylpiperazine moiety. The in silico investigation was based on the prediction of electronic, steric and lipohydrophilic features. The molecules were screened [...] Read more.
This research was focused on in silico characterization and in vitro biological testing of the series of the compounds carrying a N-arylpiperazine moiety. The in silico investigation was based on the prediction of electronic, steric and lipohydrophilic features. The molecules were screened against Mycobacterium avium subsp. paratuberculosis CIT03, M. smegmatis ATCC 700084, M. kansasii DSM 44162, M. marinum CAMP 5644, Staphylococcus aureus ATCC 29213, methicillin-resistant S. aureus 63718, Escherichia coli ATCC 25922, Enterococcus faecalis ATCC 29212, Candida albicans CCM 8261, C. parapsilosis CCM 8260 and C. krusei CCM 8271, respectively, by standardized microdilution methods. The eventual antiproliferative (cytotoxic) impact of those compounds was examined on a human monocytic leukemia THP-1 cell line, as a part of the biological study. Promising potential against M. kansasii was found for 1-[3-(3-ethoxyphenylcarbamoyl)oxy-2-hydroxypropyl]-4-(3-trifluoromethylphenyl)piperazin-1-ium chloride (MIC = 31.75 μM), which was comparable to the activity of isoniazid (INH; MIC = 29.17 μM). Moreover, 1-{2-hydroxy-3-(3-methoxyphenylcarbamoyl)oxy)propyl}-4-(4-fluorophenyl)piperazin-1-ium chloride was even more effective (MIC = 17.62 μM) against given mycobacterium. Among the tested N-arylpiperazines, 1-{2-hydroxy-3-(4-methoxyphenylcarbamoyl)oxy)propyl}-4-(3-trifluorometh-ylphenyl)piperazin-1-ium chloride was the most efficient against M. marinum (MIC = 65.32 μM). One of the common features of all investigated substances was their insignificant antiproliferative (i.e., non-cytotoxic) effect. The study discussed structure–antimicrobial activity relationships considering electronic, steric and lipophilic properties. Full article
(This article belongs to the Special Issue Selected Papers from the 8th Central European Conference ‘Chemistry towards Biology’ (CTB-2016))
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844 KiB  
Article
Synthesis and Antimicrobial Evaluation of 1-[(2-Substituted phenyl)carbamoyl]naphthalen-2-yl Carbamates
by Tomas Gonec, Sarka Pospisilova, Lucie Holanova, Josef Stranik, Aneta Cernikova, Valeria Pudelkova, Jiri Kos, Michal Oravec, Peter Kollar, Alois Cizek and Josef Jampilek
Molecules 2016, 21(9), 1189; https://doi.org/10.3390/molecules21091189 - 07 Sep 2016
Cited by 9 | Viewed by 4901
Abstract
Series of thirteen 1-[(2-chlorophenyl)carbamoyl]naphthalen-2-yl carbamates and thirteen 1-[(2-nitrophenyl)carbamoyl]naphthalen-2-yl carbamates with alkyl/cycloalkyl/arylalkyl chains were prepared and characterized. Primary in vitro screening of the synthesized compounds was performed against Staphylococcus aureus, two methicillin-resistant S. aureus strains, Mycobacterium marinum, and M. kansasii. 1-[(2-Chlorophenyl)carbamoyl]naphthalen-2-yl ethylcarbamate [...] Read more.
Series of thirteen 1-[(2-chlorophenyl)carbamoyl]naphthalen-2-yl carbamates and thirteen 1-[(2-nitrophenyl)carbamoyl]naphthalen-2-yl carbamates with alkyl/cycloalkyl/arylalkyl chains were prepared and characterized. Primary in vitro screening of the synthesized compounds was performed against Staphylococcus aureus, two methicillin-resistant S. aureus strains, Mycobacterium marinum, and M. kansasii. 1-[(2-Chlorophenyl)carbamoyl]naphthalen-2-yl ethylcarbamate and 1-[(2-nitrophenyl)carbamoyl]naphthalen-2-yl ethylcarbamate showed antistaphylococcal (MICs = 42 µM against MRSA) and antimycobacterial (MICs = 21 µM) activity against the tested strains comparable with or higher than that of the standards ampicillin and isoniazid. In the case of bulkier carbamate tails (R > propyl/isopropyl), the activity was similar (MICs ca. 70 µM). Screening of the cytotoxicity of both of the most effective compounds was performed using THP-1 cells, and no significant lethal effect was observed (LD50 >30 µM). The structure-activity relationships are discussed. Full article
(This article belongs to the Special Issue Selected Papers from the 8th Central European Conference ‘Chemistry towards Biology’ (CTB-2016))
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Review

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1472 KiB  
Review
Discovery of Bioactive Compounds by the UIC-ICBG Drug Discovery Program in the 18 Years Since 1998
by Hong-Jie Zhang, Wan-Fei Li, Harry H. S. Fong and Djaja Doel Soejarto
Molecules 2016, 21(11), 1448; https://doi.org/10.3390/molecules21111448 - 31 Oct 2016
Cited by 7 | Viewed by 5198
Abstract
The International Cooperative Biodiversity Groups (ICBG) Program based at the University of Illinois at Chicago (UIC) is a program aimed to address the interdependent issues of inventory and conservation of biodiversity, drug discovery and sustained economic growth in both developing and developed countries. [...] Read more.
The International Cooperative Biodiversity Groups (ICBG) Program based at the University of Illinois at Chicago (UIC) is a program aimed to address the interdependent issues of inventory and conservation of biodiversity, drug discovery and sustained economic growth in both developing and developed countries. It is an interdisciplinary program involving the extensive synergies and collaborative efforts of botanists, chemists and biologists in the countries of Vietnam, Laos and the USA. The UIC-ICBG drug discovery efforts over the past 18 years have resulted in the collection of a cumulative total of more than 5500 plant samples (representing more than 2000 species), that were evaluated for their potential biological effects against cancer, HIV, bird flu, tuberculosis and malaria. The bioassay-guided fractionation and separation of the bioactive plant leads resulted in the isolation of approximately 300 compounds of varying degrees of structural complexity and/or biological activity. The present paper summarizes the significant drug discovery achievements made by the UIC-ICBG team of multidisciplinary collaborators in the project over the period of 1998–2012 and the projects carried on in the subsequent years by involving the researchers in Hong Kong. Full article
(This article belongs to the Special Issue Selected Papers from the 8th Central European Conference ‘Chemistry towards Biology’ (CTB-2016))
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Other

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1004 KiB  
Conference Report
The Eighth Central European Conference “Chemistry towards Biology”: Snapshot
by András Perczel, Atanas G. Atanasov, Vladimír Sklenář, Jiří Nováček, Veronika Papoušková, Pavel Kadeřávek, Lukáš Žídek, Henryk Kozłowski, Joanna Wątły, Aleksandra Hecel, Paulina Kołkowska, Jaroslav Koča, Radka Svobodová-Vařeková, Lukáš Pravda, David Sehnal, Vladimír Horský, Stanislav Geidl, Ricardo D. Enriz, Pavel Matějka, Adéla Jeništová, Marcela Dendisová, Alžběta Kokaislová, Volkmar Weissig, Mark Olsen, Aidan Coffey, Jude Ajuebor, Ruth Keary, Marta Sanz-Gaitero, Mark J. Van Raaij, Olivia McAuliffe, Birgit Waltenberger, Andrei Mocan, Karel Šmejkal, Elke H. Heiss, Marc Diederich, Robert Musioł, Janez Košmrlj, Jarosław Polański and Josef Jampílekadd Show full author list remove Hide full author list
Molecules 2016, 21(10), 1381; https://doi.org/10.3390/molecules21101381 - 17 Oct 2016
Cited by 5 | Viewed by 8547
Abstract
The Eighth Central European Conference “Chemistry towards Biology” was held in Brno, Czech Republic, on August 28–September 1, 2016 to bring together experts in biology, chemistry and design of bioactive compounds; promote the exchange of scientific results, methods and ideas; and encourage cooperation [...] Read more.
The Eighth Central European Conference “Chemistry towards Biology” was held in Brno, Czech Republic, on August 28–September 1, 2016 to bring together experts in biology, chemistry and design of bioactive compounds; promote the exchange of scientific results, methods and ideas; and encourage cooperation between researchers from all over the world. The topics of the conference covered “Chemistry towards Biology”, meaning that the event welcomed chemists working on biology-related problems, biologists using chemical methods, and students and other researchers of the respective areas that fall within the common scope of chemistry and biology. The authors of this manuscript are plenary speakers and other participants of the symposium and members of their research teams. The following summary highlights the major points/topics of the meeting. Full article
(This article belongs to the Special Issue Selected Papers from the 8th Central European Conference ‘Chemistry towards Biology’ (CTB-2016))
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