bluuebunny/crossref_metadata_2025_split huggingface dataset:
In Silico Study of Organic Compounds from Dipteryx odorata with SARS-COV-2 Targets by Molecular Docking and ADME-TOX Analysis
Authors: Souza Hellen Cris Araújo , Souza Maycon Douglas Araújo , Sousa Cássio Silva , Viana Edilanne Katrine Amparo , Alves Sabrina Kelly Silva , Marques Alex Oliveira , Ribeiro Arthur Serejo Neves , Vale Vanessa de Sousa do , Rocha Jefferson Almeida 
Published: January 2024

Introduction: The new coronavirus SARS-CoV-2, identified in December 2019 as the cause of COVID-19, has triggered an outbreak of potentially fatal atypical pneumonia. The constant search for new molecules or strategies to combat this disease continues. Thus, the objective of this work was to evaluate, using in silico methods, the compounds present in Dipteryx odorata as inhibitors of crucial targets of SARS-COV-2.
Methodology: The methodology included the selection of plant compounds from the Pubchem database and obtaining the structures of SARS-COV-2 proteins (6vxx, 6lu7, 1R42) from the Protein Data Bank (PDB). The molecular docking analysis was performed using the Autodock Tools 1.5.6 and Autodock Vina programs, LigPlus to obtain amino acids, and Chimera v.13.1 to generate 3D images. The absorption, distribution, metabolism, excretion and toxicity (ADME-TOX) properties of the most promising compounds were evaluated with the pkCSM tool.
Results: In total, 672 molecular dockings were carried out, tested with 168 ligands, resulting in 17 compounds with binding energies lower than -7.9 kcal.mol-¹. A highlight was the exceptional interaction of the vouacapenic acid compound with the Spike protein, recording an energy of -9.9 kcal.mol-¹. The study revealed that compounds such as vouacapenic acid, taraxasterol and luteolin showed notable interactions with the Spike protein, in addition to positive results in the ADMET-TOX profile.
Conclusion: These findings indicate the potential of these compounds and point to the need for in vivo and in vitro studies to validate their antiviral efficacy as therapeutic agents against SARS-COV-2.
Impact of Veterinary Education on Ethical Issue Perception
Authors: Choudhary Rahul , Gautam  
Published: January 2024

Animal welfare advocates and veterinarians are concerned with ethical animal issues. High animal production efficiency has been met thanks to biotechnological production systems. On the other hand, it is believed that these are putting welfare at risk and posing moral and ethical dilemmas, especially for veterinarians. The Lala Lajpat Rai University of Veterinary and Animal Sciences in Hisar, Haryana conducted a study to find out how scientists and students felt about animal ethical issues because there was a lack of knowledge on this topic. A total sample of 170 scientists and students were selected at random. The perception was measured with a questionnaire and was defined as an inclination toward acceptance of factory farming, animal rights, cloning, xenotransplantation, and stem cell research, either positively or negatively. The mean score of the responses indicated that the participants held an unbiased view regarding scientific progress. The average response score revealed that respondents had a neutral opinion about scientific advancements, Scientists' acceptance of animal ethics is far greater than students'. Veterinary education seems to have a major influence on perception. The assertion that cultural and traditional values have an influence is further supported by the fact that there is little variation in the respondents' opinions. It is suggested that additional research be done on the factors related to perception.
Physico-Chemical Characteristics of Cervical Mucus in Repeat Breeder Crossbred Cows Following Ceftiofur Therapy
Authors: Chaudhary Harshad , Keshav  , Jadav Ravindra , Kalaswa Sachin , Solanki Vipul , Sharma Vinod Kumar 
Published: January 2024

The present study was carried out to investigate physio-biochemical attributes of cervical mucus following treatment of repeat breeder crossbred cows (HF×K) with ceftiofur crystalline free acid @ 6.6 mg/kg body weight administer separately in two groups of cows through intramuscular (Group-I) and subcutaneous route (Group-II). Each group included 15 repeat breeder cows whose selection was random and based on history of conception failure, gyneco-clinical observation of genitalia and number of artificial insemination per conception. The findings envisaged higher percentage of thick consistency (53.33%) and cloudy colored cervical mucus (93.33%) which returned to their normal characteristics of thin and clear type at post-treatment oestrus in both groups (60.00 and 80.00 %, Group-I; 66.67 and 93.33%, Group-II). The calcium and inorganic phosphorus contents of cervical mucus were significantly higher (p<0.05) at post-treatment oestrus in repeat breeders of Group-I and II whereas total cholesterol declined following treatment (24.05±1.85 and 23.45±1.91 mg/dl) then pre-treatment values (31.12±2.68 and 35.40±4.74 mg/dl) in two groups of repeaters but difference was significant only in Group-I. On the other hand, cervical mucus concentration of sodium, potassium and acid phosphates decreased while total lipids and alkaline phosphatase increased non-significantly at post-treatment oestrus in repeat breeder cows of both groups.
It is concluded from the finding that ceftiofur therapy of repeat breeder cows was beneficial to restore normalcy of physio-biochemical properties of cervical mucus in both groups.
Biomimetische organische Synthesen: Anmerkungen zu jüngeren Ergebnissen
Authors: de la Torre María C. , Sierra Miguel A. 
Published: December 2003

AbstractDie Synthesewege, auf die die Natur zum Aufbau von Naturstoffen zurückgreift, sind in ihrer Ausgereiftheit atemberaubend, und schon sehr früh wurde nach Laborsynthesen gesucht, die diese Wege nachahmen. Das Konzept der biomimetischen Synthese, 1917 von Robinson eingeführt, löste sehr bald eine lang anhaltende Diskussion darüber aus, ob an jedem einzelnen Schritt in der Biogenese einer jeden Naturstoffklasse ein spezifisches Enzym beteiligt ist. Erfolgreiche Naturstoffsynthesen folgen oft natürlichen Prozessen, die mit einer minimalen Enzymteilnahme ablaufen, allerdings sollte daraus nicht geschlossen werden, dass nur solche biogenetischen Prozesse nachgeahmt werden könnten, an denen keine Enzyme beteiligt sind. Der vielleicht attraktivste Aspekt einer biomimetischen Strategie ist, dass sie die Entwicklung einer Synthesemethode nach biogenetischem Vorbild verfolgt, auch wenn der imitierte Biosyntheseweg nur hypothetisch ist. Zukünftige Verbesserungen sind durch künstliche Enzyme zu erwarten, die spezifische Umwandlungen katalysieren.
Bioinspiriertes Molekulardesign von lichtsammelnden Multiporphyrinsystemen
Authors: Choi Myung‐Seok , Yamazaki Tomoko , Yamazaki Iwao , Aida Takuzo 
Published: December 2003

AbstractJüngste Fortschritte bei Grundlagenstudien zu Multiporphyrinsystemen geben Aufschluss über die maßgeblichen Strukturparameter für das Molekulardesign von künstlichen Lichtsammelantennen, die die radähnlichen Antennenkomplexe photosynthetischer Purpurbakterien imitieren. “Kovalente” und “nichtkovalente” Ansätze kamen für den Aufbau von künstlichen lichtsammelnden Multiporphyrinsystemen zum Einsatz. Diese lassen sich in die Kategorien ring‐, windmühlen‐, sternförmig und dendritisch einteilen, wobei insbesondere die dendritischen Multiporphyrinsysteme als vielversprechende Kandidaten gelten. Sie verfügen über einen hohen Absorptionsquerschnitt und ermöglichen einen zielgerichteten vektoriellen Energietransfer über große Entfernungen. Erwartet wird, dass sich solche molekularen und supramolekularen Systeme als leistungsstarke Komponenten für die molekulare Elektronik und in photonischen Bauelementen eignen.
Comments on Recent Achievements in Biomimetic Organic Synthesis
Authors: de la Torre María C. , Sierra Miguel A. 
Published: December 2003

AbstractThe appealing beauty of the routes that Nature uses to build natural products is breathtaking and the quest for laboratory syntheses that mimic these routes is longstanding. Since Robert Robinson introduced the concept of biomimetic synthesis in 1917, debates have been conducted about the participation of specific enzymes in every step of the biogenesis of every class of natural product. The successful synthesis of many natural products often follows routes analogous to processes that occur in the living cell with minimum enzyme participation. It should not be concluded, however, that we are only able to imitate biogenetic processes in which enzymes are not involved. Perhaps the most appealing facet of a biomimetic strategy is that it pursues the development of synthetic methodology inspired by biogenesis, even if the mimicked biogenetic route is only hypothetical. Improved biogenetic syntheses could be brought about by artificial enzymes that catalyze specific transformations.
The Evolution of Dip‐Pen Nanolithography
Authors: Ginger David S. , Zhang Hua , Mirkin Chad A. 
Published: December 2003

AbstractThe ability to tailor the chemical composition and structure of a surface on the 1–100 nm length scale is important to researchers studying topics ranging from electronic conduction, to catalysis, to biological recognition in nanoscale systems. Dip‐pen nanolithography (DPN) is a new scanning‐probe based direct‐write tool for generating such surface‐patterned chemical functionality on the sub‐100 nm length‐scale, and it is a technique that is accessible to any researcher who can use an atomic force microscope. This article introduces DPN and reviews the rapid growth of the field of DPN‐related research over the past few years. Topics covered range from the development of new classes of DPN‐compatible chemistry, to experimental and theoretical advances in the understanding of the processes controlling tip–substrate ink transport, to the implementation of micro‐electro‐mechanical system (MEMS) based strategies for parallel DPN applications.
A novel chemiluminescent method for determination of phloroglucinol
Authors: Cui Hua , Xie Cheng‐gen , Lai Chun‐ze 
Published: December 2003

AbstractIt was found that the inhibition and enhancement by phloroglucinol of the chemiluminescence from the luminol–K3Fe(CN)6 system were dependent on the pH of luminol solution and the concentration of phloroglucinol. In Na2CO3–NaHCO3 buffer, phloroglucinol exhibited strong chemiluminescent enhancement at pH 9.4. On this basis, a flow injection method was developed for the determination of phloroglucinol. The method was simple, rapid, convenient and sensitive, with a detection limit of 2.0 × 10−9 mol/L. It is effective for determining phloroglucinol in the range of 1.0 × 10−5–5.0 × 10−9 mol/L. The relative standard deviation is 1.3% within one day and 3.2% between days for the determination of 5.0 × 10−7 mol/L phloroglucinol. The method has been successfully used to determine phloroglucinol in environmental water, with satisfactory results. Copyright © 2003 John Wiley & Sons, Ltd.
Comparison of oxidative stress induced by ciprofloxacin and pyoverdin in bacteria and in leukocytes to evaluate toxicity
Authors: Becerra M. C. , Eraso A. J. , Albesa I. 
Published: December 2003

AbstractOxidative stress induced by ciprofloxacin and pyoverdin, a leukotoxic pigment, was studied by comparing their effect in bacteria and leukocytes. Chemiluminescence (CL) assays with lucigenin or luminol were adapted to measure the stimuli of superoxide anion (O2−) and other reactive species of oxygen (ROS) in bacteria. Ciprofloxacin principally induced the production of O2− in the three species studied: Staphylococcus aureus, Enterococcus faecalis and Escherichia coli. Lucigenin CL assay showed high oxidative stress in S. aureus due to its low superoxide dismutase (SOD) activity, whereas E. coli exhibited important SOD activity, responsible for little production of O2− in absence or presence of ciprofloxacin. Reduction of nitroblue of tetrazolium (NBT) was applied. This assay indicated that there was higher oxidative stress in S. aureus and E. faecalis than in E. coli. The comparison of oxidative stress generated in bacteria and leukocytes was used to check the selective toxicity of ciprofloxacin in comparison with pyoverdin. Ciprofloxacin did not generate significant stimuli of O2− in neutrophils, while pyoverdin duplicated the production of O2−. CL and NBT were useful to study the leukotoxicity of ciprofloxacin. Oxidative stress caused by the antibiotic and the leukotoxic pigment was similar in bacteria. Copyright © 2003 John Wiley & Sons, Ltd.
Chemiluminescence behaviour of alkaline earth metal ions in the potassium permanganate–fluorescein reaction
Authors: Du Jianxiu , Liu Wenxia , Lu Jiuru 
Published: December 2003

AbstractA chemiluminescence (CL) signal was observed when alkaline earth metal ion solution, Mg2+ or Ca2+ or Ba2+, was injected into a reaction mixture of fluorescein and potassium permanganate. A possible CL mechanism is proposed based upon the CL, fluorescence and UV‐visible spectra. Furthermore, the feasibility of the application of these reactions to the analysis of these alkaline earth metal ions was evaluated and the analytical parameters of the methods were determined. Copyright © 2003 John Wiley & Sons, Ltd.
Spatial and temporal distribution of a bioluminescent‐marked Pseudomonas putida on soybean root
Authors: Beauchamp Chantal J. , Kloepper Joseph W. 
Published: December 2003

AbstractThe ability of rhizobacteria to compete with other microorganisms for root colonization may be critical for its establishment on a root. Over a 6 day period, visualization of the spatial and temporal rhizosphere distribution of a bioluminescent‐marked rhizobacterium, Pseudomonas putida, strain GR7.4lux, was examined on soybean grown in non‐sterile soil conditions. Luminometry technologies showed a rapid root distribution of rhizobacteria where bioluminescence was particularly intense on the seed and upper root parts. The results provide new information on rhizobial root distribution, where, using enrichment broth, 50% of the root tips were still colonized by rhizobacteria up to 6 days after sowing. This suggests that rhizobial enrichment is required to detect low populations at the root tip. Bioluminescent technology represents a promising alternative to previous methods for studying rhizobial growth and distribution on roots. Copyright © 2003 John Wiley & Sons, Ltd.
The Activation of Fibroblast Growth Factors (FGFs) by Glycosaminoglycans: Influence of the Sulfation Pattern on the Biological Activity of FGF‐1
Authors: Angulo Jesús , Ojeda Rafael , de Paz José‐Luis , Lucas Ricardo , Nieto Pedro M. , Lozano Rosa M. , Redondo‐Horcajo Mariano , Giménez‐Gallego Guillermo , Martín‐Lomas Manuel 
Published: December 2003

AbstractSix synthetic heparin‐like oligosaccharides have been used to investigate the effect of the oligosaccharide sulfation pattern on the stimulation of acidic fibroblast growth factor (FGF‐1) induced mitogenesis signaling and the biological significance of FGF‐1 trans dimerization in the FGF‐1 activation process. It has been found that some molecules with a sulfation pattern that does not contain the internal trisaccharide motif, which has been proposed for high affinity for FGF‐1, stimulate FGF‐1 more efficiently than those with the structure of the regular region of heparin. In contrast to regular region oligosaccharides, in which the sulfate groups are distributed on both sides of their helical three‐dimensional structures, the molecules containing this particular sulfation pattern display the sulfate groups only on one side of the helix. These results and the fact that these oligosaccharides do not promote FGF‐1 dimerization according to sedimentation‐equilibrium analysis, confirm the importance of negative‐charge distribution in the activation process and strongly suggest that FGF dimerization is not a general and absolute requirement for biological activity.
A (4R)‐ or a (4S)‐Fluoroproline Residue in Position Xaa of the (Xaa‐Yaa‐Gly) Collagen Repeat Severely Affects Triple‐Helix Formation
Authors: Barth Dirk , Milbradt Alexander G. , Renner Christian , Moroder Luis 
Published: December 2003

AbstractThe triple‐helical fold of collagen requires the presence of a glycine residue at every third position in the peptide sequence and is stabilized by proline and (4R)‐4‐hydroxyproline residues in positions Xaa and Yaa of the (Xaa‐Yaa‐Gly) triplets, respectively. Regular down/up puckering of these Xaa/Yaa residues is possibly responsible for the tight packing of the three peptide strands, which have a polyproline‐II‐like structure, into the supercoiled helix. (4R)‐Configured electronegative substituents such as a hydroxy group or a fluorine substituent on the pyrrolidine ring of the residue in the Yaa position favor the up pucker and thus significantly stabilize the triple helix. A similar effect was expected from the corresponding (4S)‐isomers in the Xaa positions, but the opposite effect has been observed with (4S)‐hydroxyproline, a result that has been speculatively attributed to steric effects. In this study, (4R)‐ and (4S)‐fluoroproline residues were introduced into the Xaa position and potential steric effects were thus avoided. Contrary to expectations, (4S)‐fluoroproline prevents triple‐helix formation, whereas (4R)‐fluoroproline stabilizes the polyPro II conformation, but without supercoiling of the three strands. The latter observation suggests that folding of the single chains into a polyproline II helix is not directly associated with triple helix formation and that fine tuning of van der Waals contacts, electrostatic interactions, and stereoelectronic effects is required for optimal packing into a triple helix.
Chemical Strategies for Activity‐Based Proteomics
Authors: Speers Anna E. , Cravatt Benjamin F. 
Published: December 2003

AbstractThe assignment of molecular and cellular functions to the numerous protein products encoded by prokaryotic and eukaryotic genomes presents a major challenge for the field of proteomics. To address this problem, chemical approaches have been introduced that utilize small‐molecule probes to profile dynamics in enzyme activity in complex proteomes. These strategies for activity‐based protein profiling enable both the discovery and functional analysis of enzymes associated with human disease.
Identification of Luciferyl Adenylate and Luciferyl Coenzyme A Synthesized by Firefly Luciferase
Authors: Fraga Hugo , Esteves da Silva Joaquim C. G. , Fontes Rui 
Published: December 2003

AbstractThe firefly luciferase reaction intermediate luciferyl adenylate was detected by RP‐HPLC analysis when the luciferase reaction was performed under a nitrogen atmosphere. Although this compound is always specified as an intermediate in the light‐production reaction, this is the first report of its identification by HPLC in a luciferase assay medium. Under a low‐oxygen atmosphere, luciferase can catalyze the synthesis of luciferyl coenzyme A from luciferin, ATP, and coenzyme A, but in air dehydroluciferyl coenzyme A was produced. The luciferase‐catalyzed synthesis of these coenzyme A derivatives may be a consequence of the postulated recent evolutionary origin of firefly luciferases from an ancestral acyl‐coenzyme A synthetase.
Intraribosomal Regulation of Expression and Fate of Proteins
Authors: Nakatogawa Hitoshi , Ito Koreaki 
Published: December 2003

AbstractOur studies of SecM (secretion monitor) in E. coli have revealed that some amino acid sequences can interact with ribosomal interior components, particularly with gate components of the exit tunnel, thereby interfering with their own translation elongation. Such translation arrest can be regulated by interaction of the N‐terminal portion of the nascent polypeptide with other cellular components outside the ribosome. These properties of nascent proteins can in turn provide regulatory mechanisms by which the expression of genetic information at different levels is regulated.
Proline‐Directed Random‐Coil Chemical Shift Values as a Tool for the NMR Assignment of the Tau Phosphorylation Sites
Authors: Lippens Guy , Wieruszeski Jean‐Michel , Leroy Arnaud , Smet Caroline , Sillen Alain , Buée Luc , Landrieu Isabelle 
Published: December 2003

AbstractNMR spectroscopy of the full‐length neuronal Tau protein has proved to be difficult due to the length of the protein and the unfavorable amino acid composition. We show that the random‐coil chemical shift values and their dependence on the presence of a proline residue in the (i+1) position can successfully be exploited to assign all proline‐directed phosphorylation sites. This is a first step toward the study of the phosphorylation of Tau by NMR spectroscopy.
Identification of a Phosphopantetheinyl Transferase for Erythromycin Biosynthesis in Saccharopolyspora erythraea
Authors: Weissman Kira J. , Hong Hui , Oliynyk Markiyan , Siskos Alexis P. , Leadlay Peter F. 
Published: December 2003

AbstractPhosphopantetheinyl transferases (PPTases) catalyze the essential post‐translational activation of carrier proteins (CPs) from fatty acid synthases (FASs) (primary metabolism), polyketide synthases (PKSs), and non‐ribosomal polypeptide synthetases (NRPSs) (secondary metabolism). Bacteria typically harbor one PPTase specific for CPs of primary metabolism (“ACPS‐type” PPTases) and at least one capable of modifying carrier proteins involved in secondary metabolism (“Sfp‐type” PPTases). In order to identify the PPTase(s) associated with erythromycin biosynthesis in Saccharopolyspora erythraea, we have used the genome sequence of this organism to identify, clone, and express (in Escherichia coli) three candidate PPTases: an ACPS‐type PPTase (S. erythraea ACPS) and two Sfp‐type PPTases (a discrete enzyme (SePptII) and another that is integrated into a modular PKS subunit (SePptI)). In vitro analysis of these recombinant PPTases, with an acyl carrier protein‐thioesterase (ACP‐TE) didomain from the erythromycin PKS as substrate, revealed that only SePptII is active in phosphopantetheinyl transfer with this substrate. SePptII was also shown to provide complete modification of ACP‐TE and of an entire multienzyme subunit from the erythromycin PKS in E. coli. The efficiency of the SePptII in phosphopantetheinyl transfer in E. coli makes it an attractive alternative to other Sfp‐type PPTases for co‐expression experiments with PKS proteins.
Unprecedented Diversity of Catalytic Domains in the First Four Modules of the Putative Pederin Polyketide Synthase
Authors: Piel Jörn , Wen Gaiping , Platzer Matthias , Hui Dequan 
Published: December 2003

AbstractPolyketides of the pederin group are highly potent antitumor compounds found in terrestrial beetles and marine sponges. Pederin is used by beetles of the genera Paederus and Paederidus as a chemical defense. We have recently identified a group of putative pederin biosynthesis genes and localized them to the genome of an as yet unculturable Pseudomonas sp. symbiont, the likely true pederin producer. However, this polyketide synthase cluster lacks several genes expected for pederin production. Here we report an additional polyketide synthase encoded on a separate region of the symbiont genome. It contains at least three novel catalytic domains that are predicted to be involved in pederin chain initiation and the formation of an unusual exomethylene bond. The region is bordered by mobility pseudogenes; this suggests that gene transposition led to the disjointed cluster organization. With this work, all putative pederin genes have been identified. Their heterologous expression in a culturable bacterium will provide important insights into how sustainable sources of invertebrate‐derived drug candidates can be created.
Promises and Problems of Mesoscale Materials Chemistry or Why Meso?
Authors: Antonietti Markus , Ozin Geoffrey A. 
Published: December 2003

AbstractManipulation and control of chemical structures on the mesoscale has recently developed to a very promising and also aesthetically appealing area of chemistry. This concept article tries to integrate the views of two experts to delineate the specific principles, approaches, and the novel opportunities for chemistry that arise from the rational control of matter and functionality on that scale.