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Int. J. Mol. Sci., Volume 12, Issue 12 (December 2011), Pages 8316-9604

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Open AccessArticle Synthesis and Insecticidal Activities of New Ester-Derivatives of Celangulin-V
Int. J. Mol. Sci. 2011, 12(12), 9596-9604; https://doi.org/10.3390/ijms12129596
Received: 17 August 2011 / Revised: 28 October 2011 / Accepted: 15 December 2011 / Published: 20 December 2011
Cited by 10 | PDF Full-text (188 KB) | HTML Full-text | XML Full-text
Abstract
In order to develop new biorational pesticides, ten new 6-substituted ester derivatives of Celangulin-V were designed and synthesized. The structures of the new derivatives were confirmed by IR, 1H-NMR, 13C-NMR and ESI-MS spectral analysis. Insecticidal activities of these compounds were tested
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In order to develop new biorational pesticides, ten new 6-substituted ester derivatives of Celangulin-V were designed and synthesized. The structures of the new derivatives were confirmed by IR, 1H-NMR, 13C-NMR and ESI-MS spectral analysis. Insecticidal activities of these compounds were tested against the third-instar larvae of Mythimna separata. Two derivatives (1.1, 1.2) showed higher insecticidal activities than Celangulin-V, with mortality of 75.0% and 83.3%, respectively. While four compounds (1.3, 1.4, 1.7, 1.8) denoted lower insecticidal activities, the others (1.5, 1.6, 1.9, 1.10) revealed no activities at a concentration of 10 mg.mL−1. The results suggest that C-6 substitutions of Celangulin-V are very important in determining the insecticidal activities of its ester-derivatives. That the acetyl (1.1) and propionyl (1.2) derivatives possessed much higher insecticidal activities than Celangulin-V itself supported the view that Celangulin-V has the potential to be a lead structure of semi-synthetic green insecticides. Full article
(This article belongs to the Section Green Chemistry)
Open AccessReview Advances in Carcinogenic Metal Toxicity and Potential Molecular Markers
Int. J. Mol. Sci. 2011, 12(12), 9576-9595; https://doi.org/10.3390/ijms12129576
Received: 13 September 2011 / Revised: 28 October 2011 / Accepted: 12 December 2011 / Published: 20 December 2011
Cited by 67 | PDF Full-text (236 KB) | HTML Full-text | XML Full-text
Abstract
Metal compounds such as arsenic, cadmium, chromium, cobalt, lead, mercury, and nickel are classified as carcinogens affecting human health through occupational and environmental exposure. However, the underlying mechanisms involved in tumor formation are not well clarified. Interference of metal homeostasis may result in
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Metal compounds such as arsenic, cadmium, chromium, cobalt, lead, mercury, and nickel are classified as carcinogens affecting human health through occupational and environmental exposure. However, the underlying mechanisms involved in tumor formation are not well clarified. Interference of metal homeostasis may result in oxidative stress which represents an imbalance between production of free radicals and the system’s ability to readily detoxify reactive intermediates. This event consequently causes DNA damage, lipid peroxidation, protein modification, and possibly symptomatic effects for various diseases including cancer. This review discusses predominant modes of action and numerous molecular markers. Attention is paid to metal-induced generation of free radicals, the phenomenon of oxidative stress, damage to DNA, lipid, and proteins, responsive signal transduction pathways with major roles in cell growth and development, and roles of antioxidant enzymatic and DNA repair systems. Interaction of non-enzymatic antioxidants (carotenoids, flavonoids, glutathione, selenium, vitamin C, vitamin E, and others) with cellular oxidative stress markers (catalase, glutathione peroxidase, and superoxide dismutase) as well as certain regulatory factors, including AP-1, NF-κB, Ref-1, and p53 is also reviewed. Dysregulation of protective pathways, including cellular antioxidant network against free radicals as well as DNA repair deficiency is related to oncogenic stimulation. These observations provide evidence that emerging oxidative stress-responsive regulatory factors and DNA repair proteins are putative predictive factors for tumor initiation and progression. Full article
(This article belongs to the Special Issue Biomarkers 2011)
Open AccessTechnical Note Development and Characterization of 20 Microsatellite Markers for Chinese Black Sleeper, Bostrychus sinensis
Int. J. Mol. Sci. 2011, 12(12), 9570-9575; https://doi.org/10.3390/ijms12129570
Received: 12 October 2011 / Revised: 30 November 2011 / Accepted: 12 December 2011 / Published: 20 December 2011
Cited by 5 | PDF Full-text (131 KB) | HTML Full-text | XML Full-text
Abstract
Twenty microsatellite markers were isolated and characterized from the Chinese black sleeper, Bostrychus sinensis. Loci were screened in 30 individuals from Taiwan. For each locus, the number of alleles varied from 4 to 22 with mean expected and observed heterozygosity of 0.79
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Twenty microsatellite markers were isolated and characterized from the Chinese black sleeper, Bostrychus sinensis. Loci were screened in 30 individuals from Taiwan. For each locus, the number of alleles varied from 4 to 22 with mean expected and observed heterozygosity of 0.79 and 0.66, respectively. One locus significantly deviated from Hardy-Weinberg equilibrium after Bonferroni correction and no significant linkage disequilibrium was detected. This set of microsatellites will provide a suitable tool for population genetic studies of Chinese black sleeper. Full article
(This article belongs to the Section Biochemistry, Molecular and Cellular Biology)
Open AccessArticle Introducing Catastrophe-QSAR. Application on Modeling Molecular Mechanisms of Pyridinone Derivative-Type HIV Non-Nucleoside Reverse Transcriptase Inhibitors
Int. J. Mol. Sci. 2011, 12(12), 9533-9569; https://doi.org/10.3390/ijms12129533
Received: 27 October 2011 / Revised: 28 November 2011 / Accepted: 12 December 2011 / Published: 20 December 2011
Cited by 10 | PDF Full-text (602 KB) | HTML Full-text | XML Full-text
Abstract
The classical method of quantitative structure-activity relationships (QSAR) is enriched using non-linear models, as Thom’s polynomials allow either uni- or bi-variate structural parameters. In this context, catastrophe QSAR algorithms are applied to the anti-HIV-1 activity of pyridinone derivatives. This requires calculation of the
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The classical method of quantitative structure-activity relationships (QSAR) is enriched using non-linear models, as Thom’s polynomials allow either uni- or bi-variate structural parameters. In this context, catastrophe QSAR algorithms are applied to the anti-HIV-1 activity of pyridinone derivatives. This requires calculation of the so-called relative statistical power and of its minimum principle in various QSAR models. A new index, known as a statistical relative power, is constructed as an Euclidian measure for the combined ratio of the Pearson correlation to algebraic correlation, with normalized t-Student and the Fisher tests. First and second order inter-model paths are considered for mono-variate catastrophes, whereas for bi-variate catastrophes the direct minimum path is provided, allowing the QSAR models to be tested for predictive purposes. At this stage, the max-to-min hierarchies of the tested models allow the interaction mechanism to be identified using structural parameter succession and the typical catastrophes involved. Minimized differences between these catastrophe models in the common structurally influential domains that span both the trial and tested compounds identify the “optimal molecular structural domains” and the molecules with the best output with respect to the modeled activity, which in this case is human immunodeficiency virus type 1 HIV-1 inhibition. The best molecules are characterized by hydrophobic interactions with the HIV-1 p66 subunit protein, and they concur with those identified in other 3D-QSAR analyses. Moreover, the importance of aromatic ring stacking interactions for increasing the binding affinity of the inhibitor-reverse transcriptase ligand-substrate complex is highlighted. Full article
(This article belongs to the Special Issue Advances in Molecular Electronic Structure Calculations)
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Open AccessReview Volatile Compounds in Honey: A Review on Their Involvement in Aroma, Botanical Origin Determination and Potential Biomedical Activities
Int. J. Mol. Sci. 2011, 12(12), 9514-9532; https://doi.org/10.3390/ijms12129514
Received: 2 November 2011 / Revised: 29 November 2011 / Accepted: 12 December 2011 / Published: 20 December 2011
Cited by 53 | PDF Full-text (154 KB) | HTML Full-text | XML Full-text
Abstract
Volatile organic compounds (VOCs) in honey are obtained from diverse biosynthetic pathways and extracted by using various methods associated with varying degrees of selectivity and effectiveness. These compounds are grouped into chemical categories such as aldehyde, ketone, acid, alcohol, hydrocarbon, norisoprenoids, terpenes and
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Volatile organic compounds (VOCs) in honey are obtained from diverse biosynthetic pathways and extracted by using various methods associated with varying degrees of selectivity and effectiveness. These compounds are grouped into chemical categories such as aldehyde, ketone, acid, alcohol, hydrocarbon, norisoprenoids, terpenes and benzene compounds and their derivatives, furan and pyran derivatives. They represent a fingerprint of a specific honey and therefore could be used to differentiate between monofloral honeys from different floral sources, thus providing valuable information concerning the honey’s botanical and geographical origin. However, only plant derived compounds and their metabolites (terpenes, norisoprenoids and benzene compounds and their derivatives) must be employed to discriminate among floral origins of honey. Notwithstanding, many authors have reported different floral markers for honey of the same floral origin, consequently sensory analysis, in conjunction with analysis of VOCs could help to clear this ambiguity. Furthermore, VOCs influence honey’s aroma described as sweet, citrus, floral, almond, rancid, etc. Clearly, the contribution of a volatile compound to honey aroma is determined by its odor activity value. Elucidation of the aroma compounds along with floral origins of a particular honey can help to standardize its quality and avoid fraudulent labeling of the product. Although only present in low concentrations, VOCS could contribute to biomedical activities of honey, especially the antioxidant effect due to their natural radical scavenging potential. Full article
(This article belongs to the Section Biochemistry, Molecular and Cellular Biology)
Open AccessArticle Q Fever Endocarditis in Romania: The First Cases Confirmed by Direct Sequencing
Int. J. Mol. Sci. 2011, 12(12), 9504-9513; https://doi.org/10.3390/ijms12129504
Received: 18 November 2011 / Revised: 9 December 2011 / Accepted: 12 December 2011 / Published: 20 December 2011
Cited by 2 | PDF Full-text (215 KB) | HTML Full-text | XML Full-text
Abstract
Infective endocarditis (IE) is a serious, life-threatening disease with highly variable clinical signs, making its diagnostic a real challenge. A diagnosis is readily made if blood cultures are positive, but in 2.5 to 31% of all infective endocarditis cases, routine blood cultures are
[...] Read more.
Infective endocarditis (IE) is a serious, life-threatening disease with highly variable clinical signs, making its diagnostic a real challenge. A diagnosis is readily made if blood cultures are positive, but in 2.5 to 31% of all infective endocarditis cases, routine blood cultures are negative. In such situations, alternative diagnostic approaches are necessary. Coxiella burnetii and Bartonella spp. are the etiological agents of blood culture-negative endocarditis (BCNE) most frequently identified by serology. The purpose of this study is to investigate the usefulness of molecular assays, as complementary methods to the conventional serologic methods for the rapid confirmatory diagnostic of Q fever endocarditis in patients with BCNE. Currently, detection of C. burnetii by culture or an antiphase I IgG antibody titers >800 represents a major Duke criterion for defining IE, while a titers of >800 for IgG antibodies to either B. henselae or B. quintana is used for the diagnosis of endocarditis due to Bartonella spp. We used indirect immunofluorescence assays for the detection of IgG titers for C. burnetii, B. henselae and B. quintana in 57 serum samples from patients with clinical suspicion of IE. Thirty three samples originated from BCNE patients, whereas 24 were tested before obtaining the blood cultures results, which finally were positive. The results of serologic testing showed that nine out of 33 BCNE cases exhibited antiphase I C. burnetii IgG antibody titer >800, whereas none has IgG for B. henselae or B. quintana. Subsequently, we used nested-PCR assay for the amplification of C. burnetii DNA in the nine positive serum samples, and we obtained positive PCR results for all analyzed cases. Afterwards we used the DNA sequencing of amplicons for the repetitive element associated to htpAB gene to confirm the results of nested-PCR. The results of sequencing allowed us to confirm that C. burnetii is the causative microorganism responsible for BCNE. In conclusion, the nested PCR amplification followed by direct sequencing is a reliable and accurate method when applied to serum samples, and it may be used as an additional test to the serological methods for the confirmatory diagnosis of BCNE cases determined by C. burnetii. Full article
(This article belongs to the Section Molecular Pathology, Diagnostics, and Therapeutics)
Open AccessArticle Modeling Natural Anti-Inflammatory Compounds by Molecular Topology
Int. J. Mol. Sci. 2011, 12(12), 9481-9503; https://doi.org/10.3390/ijms12129481
Received: 8 November 2011 / Revised: 8 December 2011 / Accepted: 9 December 2011 / Published: 20 December 2011
Cited by 19 | PDF Full-text (269 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
One of the main pharmacological problems today in the treatment of chronic inflammation diseases consists of the fact that anti-inflammatory drugs usually exhibit side effects. The natural products offer a great hope in the identification of bioactive lead compounds and their development into
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One of the main pharmacological problems today in the treatment of chronic inflammation diseases consists of the fact that anti-inflammatory drugs usually exhibit side effects. The natural products offer a great hope in the identification of bioactive lead compounds and their development into drugs for treating inflammatory diseases. Computer-aided drug design has proved to be a very useful tool for discovering new drugs and, specifically, Molecular Topology has become a good technique for such a goal. A topological-mathematical model, obtained by linear discriminant analysis, has been developed for the search of new anti-inflammatory natural compounds. An external validation obtained with the remaining compounds (those not used in building up the model), has been carried out. Finally, a virtual screening on natural products was performed and 74 compounds showed actual anti-inflammatory activity. From them, 54 had been previously described as anti-inflammatory in the literature. This can be seen as a plus in the model validation and as a reinforcement of the role of Molecular Topology as an efficient tool for the discovery of new anti-inflammatory natural compounds. Full article
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Open AccessArticle Molecular Diagnosis of 5α-Reductase Type II Deficiency in Brazilian Siblings with 46,XY Disorder of Sex Development
Int. J. Mol. Sci. 2011, 12(12), 9471-9480; https://doi.org/10.3390/ijms12129471
Received: 2 September 2011 / Revised: 28 November 2011 / Accepted: 13 December 2011 / Published: 19 December 2011
PDF Full-text (1297 KB) | HTML Full-text | XML Full-text
Abstract
The steroid 5α-reductase type II enzyme catalyzes the conversion of testosterone (T) to dihydrotestosterone (DHT), and its deficiency leads to undervirilization in 46,XY individuals, due to an impairment of this conversion in genital tissues. Molecular analysis in the steroid 5α-reductase type II gene
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The steroid 5α-reductase type II enzyme catalyzes the conversion of testosterone (T) to dihydrotestosterone (DHT), and its deficiency leads to undervirilization in 46,XY individuals, due to an impairment of this conversion in genital tissues. Molecular analysis in the steroid 5α-reductase type II gene (SRD5A2) was performed in two 46,XY female siblings. SRD5A2 gene sequencing revealed that the patients were homozygous for p.Gln126Arg missense mutation, which results from the CGA > CAA nucleotide substitution. The molecular result confirmed clinical diagnosis of 46,XY disorder of sex development (DSD) for the older sister and directed the investigation to other family members. Studies on SRD5A2 protein structure showed severe changes at NADPH binding region indicating that structural modeling analysis can be useful to evaluate the deleterious role of a mutation as causing 5α-reductase type II enzyme deficiency. Full article
(This article belongs to the Special Issue Advances in Molecular Diagnostics)
Open AccessArticle Use of Peroxyacetic Acid as Green Chemical on Yield and Sensorial Quality in Watercress (Nasturtium officinale R. Br.) Under Soilless Culture
Int. J. Mol. Sci. 2011, 12(12), 9463-9470; https://doi.org/10.3390/ijms12129463
Received: 26 October 2011 / Revised: 8 December 2011 / Accepted: 12 December 2011 / Published: 19 December 2011
Cited by 3 | PDF Full-text (103 KB) | HTML Full-text | XML Full-text
Abstract
The goal of this research was to evaluate the effect of different doses of peroxyacetic acid on the productivity of watercress (Nasturtium officinale R. Br.) cultivated hydroponically using a constant nutritive solution. Green chemistry in protected horticulture seeks compatibility with the environment
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The goal of this research was to evaluate the effect of different doses of peroxyacetic acid on the productivity of watercress (Nasturtium officinale R. Br.) cultivated hydroponically using a constant nutritive solution. Green chemistry in protected horticulture seeks compatibility with the environment through the creation of biodegradable byproducts. In hydroponics, appropriate doses of peroxyacetic mixtures deliver these byproducts while also oxygenating the roots. Watercress producers who recirculate the nutritive solution can use these mixtures in order to increase oxygenation in the hydroponic system. The experiment took place between August and December 2009, beginning with the planting of the watercress seeds and concluding with the completion of the sensory panels. A completely random design was used, including three treatments and four repetitions, with applications of 0, 20 and 40 mg L−1 of the peroxyacetic mixture. Measured variables were growth (plant height, leaf length and stem diameter), yield (weight per plant and dry matter) and organoleptic quality (color and sensory panel). The application of 40 mg L−1 of the peroxyacetic mixture had a greater effect on the growth and development of the plants, which reached an average height of 29.3 cm, stem diameter of 3.3 mm and leaf length of 7.6 cm, whereas the control group reached an average height of only 20.2 cm, stem diameter of 1.9 mm and leaf length of 5.7 cm. The application of the peroxyacetic mixtures resulted in an improvement in growth parameters as well as in yield. Individual weights achieved using the 40 mg L−1 dose were 1.3 g plant−1 in the control group and 3.4 g plant−1 in the experimental group (62% yield increase). Sensory analysis revealed no differences in organoleptic quality. Full article
(This article belongs to the Special Issue Advances in Green Chemistry and Sustainable Chemistry 2011)
Open AccessArticle Dynamic Structure-Based Pharmacophore Model Development: A New and Effective Addition in the Histone Deacetylase 8 (HDAC8) Inhibitor Discovery
Int. J. Mol. Sci. 2011, 12(12), 9440-9462; https://doi.org/10.3390/ijms12129440
Received: 29 August 2011 / Revised: 15 November 2011 / Accepted: 8 December 2011 / Published: 19 December 2011
Cited by 15 | PDF Full-text (1041 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
Histone deacetylase 8 (HDAC8) is an enzyme involved in deacetylating the amino groups of terminal lysine residues, thereby repressing the transcription of various genes including tumor suppressor gene. The over expression of HDAC8 was observed in many cancers and thus inhibition of this
[...] Read more.
Histone deacetylase 8 (HDAC8) is an enzyme involved in deacetylating the amino groups of terminal lysine residues, thereby repressing the transcription of various genes including tumor suppressor gene. The over expression of HDAC8 was observed in many cancers and thus inhibition of this enzyme has emerged as an efficient cancer therapeutic strategy. In an effort to facilitate the future discovery of HDAC8 inhibitors, we developed two pharmacophore models containing six and five pharmacophoric features, respectively, using the representative structures from two molecular dynamic (MD) simulations performed in Gromacs 4.0.5 package. Various analyses of trajectories obtained from MD simulations have displayed the changes upon inhibitor binding. Thus utilization of the dynamically-responded protein structures in pharmacophore development has the added advantage of considering the conformational flexibility of protein. The MD trajectories were clustered based on single-linkage method and representative structures were taken to be used in the pharmacophore model development. Active site complimenting structure-based pharmacophore models were developed using Discovery Studio 2.5 program and validated using a dataset of known HDAC8 inhibitors. Virtual screening of chemical database coupled with drug-like filter has identified drug-like hit compounds that match the pharmacophore models. Molecular docking of these hits reduced the false positives and identified two potential compounds to be used in future HDAC8 inhibitor design. Full article
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
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Open AccessReview Genetic and Epigenetic Traits as Biomarkers in Colorectal Cancer
Int. J. Mol. Sci. 2011, 12(12), 9426-9439; https://doi.org/10.3390/ijms12129426
Received: 17 October 2011 / Revised: 28 November 2011 / Accepted: 7 December 2011 / Published: 16 December 2011
Cited by 30 | PDF Full-text (312 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
Colorectal cancer is a major health burden, and a leading cause of cancer-related deaths in industrialized countries. The steady improvements in surgery and chemotherapy have improved survival, but the ability to identify high- and low-risk patients is still somewhat poor. Molecular biology has,
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Colorectal cancer is a major health burden, and a leading cause of cancer-related deaths in industrialized countries. The steady improvements in surgery and chemotherapy have improved survival, but the ability to identify high- and low-risk patients is still somewhat poor. Molecular biology has, over the years, given insight into basic principles of colorectal cancer initiation and development. These findings include aberrations increasing risk of tumor development, genetic changes associated with the stepwise progression of the disease, and errors predicting response to a specific treatment. Potential biomarkers in colorectal cancer are extensively studied, and how the molecular aberrations relate to clinical features. Yet, little of this knowledge has been possible to transfer into clinical practice. In this review, an overview of colorectal cancer genetics will be given, as well as how aberrations found in this tumor type are proposed as biomarkers for risk prediction, as diagnostic tools, for prognosis or prediction of treatment outcome. Full article
(This article belongs to the Section Biochemistry, Molecular and Cellular Biology)
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Open AccessReview Chiral Vibrational Structures of Proteins at Interfaces Probed by Sum Frequency Generation Spectroscopy
Int. J. Mol. Sci. 2011, 12(12), 9404-9425; https://doi.org/10.3390/ijms12129404
Received: 8 November 2011 / Revised: 13 December 2011 / Accepted: 13 December 2011 / Published: 16 December 2011
Cited by 37 | PDF Full-text (963 KB) | HTML Full-text | XML Full-text
Abstract
We review the recent development of chiral sum frequency generation (SFG) spectroscopy and its applications to study chiral vibrational structures at interfaces. This review summarizes observations of chiral SFG signals from various molecular systems and describes the molecular origins of chiral SFG response.
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We review the recent development of chiral sum frequency generation (SFG) spectroscopy and its applications to study chiral vibrational structures at interfaces. This review summarizes observations of chiral SFG signals from various molecular systems and describes the molecular origins of chiral SFG response. It focuses on the chiral vibrational structures of proteins and presents the chiral SFG spectra of proteins at interfaces in the C-H stretch, amide I, and N-H stretch regions. In particular, a combination of chiral amide I and N-H stretches of the peptide backbone provides highly characteristic vibrational signatures, unique to various secondary structures, which demonstrate the capacity of chiral SFG spectroscopy to distinguish protein secondary structures at interfaces. On the basis of these recent developments, we further discuss the advantages of chiral SFG spectroscopy and its potential application in various fields of science and technology. We conclude that chiral SFG spectroscopy can be a new approach to probe chiral vibrational structures of protein at interfaces, providing structural and dynamic information to study in situ and in real time protein structures and dynamics at interfaces. Full article
(This article belongs to the Special Issue Applications of Circular Dichroism)
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Open AccessArticle Identification of (−)(E)-N-[2(S)-Hydroxy-2-(4-hydroxyphenyl) ethyl]ferulamide, a Natural Product Isolated from Croton Pullei: Theoretical and Experimental Analysis
Int. J. Mol. Sci. 2011, 12(12), 9389-9403; https://doi.org/10.3390/ijms12129389
Received: 31 August 2011 / Revised: 23 November 2011 / Accepted: 5 December 2011 / Published: 15 December 2011
Cited by 5 | PDF Full-text (652 KB) | HTML Full-text | XML Full-text
Abstract
Ferulic acid (FA) and its derivatives (FADs) are known for a variety of biological activities, such as photo-protective agent, antioxidant, antiatherogenic and antiplasmodial activities. During structural definition of a FAD isolated from Croton pullei, the possibility of a heterologous series made this
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Ferulic acid (FA) and its derivatives (FADs) are known for a variety of biological activities, such as photo-protective agent, antioxidant, antiatherogenic and antiplasmodial activities. During structural definition of a FAD isolated from Croton pullei, the possibility of a heterologous series made this definition difficult. In this regard, computational simulations were performed using theoretical calculations at DFT level to predict Infrared (IR) and Nuclear Magnetic Resonance (NMR) data. The IR and NMR 13C and 1H data were compared with the theoretical calculations performed for three structural possibilities of a heterologous series. The theoretical results were compared with the experimental data through linear regression in order to define the most probable structure and showed satisfactory values. Full article
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
Open AccessArticle Monitoring Insulin Aggregation via Capillary Electrophoresis
Int. J. Mol. Sci. 2011, 12(12), 9369-9388; https://doi.org/10.3390/ijms12129369
Received: 22 October 2011 / Revised: 6 December 2011 / Accepted: 12 December 2011 / Published: 14 December 2011
Cited by 8 | PDF Full-text (621 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
Early stages of insulin aggregation, which involve the transient formation of oligomeric aggregates, are an important aspect in the progression of Type II diabetes and in the quality control of pharmaceutical insulin production. This study is the first to utilize capillary electrophoresis (CE)
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Early stages of insulin aggregation, which involve the transient formation of oligomeric aggregates, are an important aspect in the progression of Type II diabetes and in the quality control of pharmaceutical insulin production. This study is the first to utilize capillary electrophoresis (CE) with ultraviolet (UV) detection to monitor insulin oligomer formation at pH 8.0 and physiological ionic strength. The lag time to formation of the first detected species in the aggregation process was evaluated by UV-CE and thioflavin T (ThT) binding for salt concentrations from 100 mM to 250 mM. UV-CE had a significantly shorter (5–8 h) lag time than ThT binding (15–19 h). In addition, the lag time to detection of the first aggregated species via UV-CE was unaffected by salt concentration, while a trend toward an increased lag time with increased salt concentration was observed with ThT binding. This result indicates that solution ionic strength impacts early stages of aggregation and β-sheet aggregate formation differently. To observe whether CE may be applied for the analysis of biological samples containing low insulin concentrations, the limit of detection using UV and laser induced fluorescence (LIF) detection modes was determined. The limit of detection using LIF-CE, 48.4 pM, was lower than the physiological insulin concentration, verifying the utility of this technique for monitoring biological samples. LIF-CE was subsequently used to analyze the time course for fluorescein isothiocyanate (FITC)-labeled insulin oligomer formation. This study is the first to report that the FITC label prevented incorporation of insulin into oligomers, cautioning against the use of this fluorescent label as a tag for following early stages of insulin aggregation. Full article
(This article belongs to the Special Issue Protein Aggregation)
Open AccessArticle QSAR Study and Molecular Design of Open-Chain Enaminones as Anticonvulsant Agents
Int. J. Mol. Sci. 2011, 12(12), 9354-9368; https://doi.org/10.3390/ijms12129354
Received: 15 September 2011 / Revised: 7 November 2011 / Accepted: 24 November 2011 / Published: 14 December 2011
Cited by 42 | PDF Full-text (262 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
Present work employs the QSAR formalism to predict the ED50 anticonvulsant activity of ringed-enaminones, in order to apply these relationships for the prediction of unknown open-chain compounds containing the same types of functional groups in their molecular structure. Two different modeling approaches
[...] Read more.
Present work employs the QSAR formalism to predict the ED50 anticonvulsant activity of ringed-enaminones, in order to apply these relationships for the prediction of unknown open-chain compounds containing the same types of functional groups in their molecular structure. Two different modeling approaches are applied with the purpose of comparing the consistency of our results: (a) the search of molecular descriptors via multivariable linear regressions; and (b) the calculation of flexible descriptors with the CORAL (CORrelation And Logic) program. Among the results found, we propose some potent candidate open-chain enaminones having ED50 values lower than 10 mg·kg−1 for corresponding pharmacological studies. These compounds are classified as Class 1 and Class 2 according to the Anticonvulsant Selection Project. Full article
(This article belongs to the Special Issue Atoms in Molecules and in Nanostructures)
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