bluuebunny/crossref_metadata_2025 huggingface dataset:
Unbiased Determination of Adsorption Isotherms by Inverse Method in Liquid Chromatography
Authors: Horváth Szabolcs , Lukács Diána , Farsang Evelin , Horváth Krisztián
Published: January 2023

The Inverse Method is a widely used technique for the determination of adsorption isotherms in liquid chromatography. In this method, isotherm is determined from the overloaded peak profile of the component by the iterative solution of the mass balance equation of liquid chromatography. Successful use of this method requires a prior assumption of equation of isotherm (Langmuir, BET etc.). In this work, we have developed an inverse method that gives results of similar accuracy to the frontal analysis without assuming the equation of the isotherm. The oversaturated peaks were calculated using a spline fitted to data points instead of the derivative of the isotherm. The distribution of the isotherm points were optimized for minimizing the difference between the measured and calculated overloaded peaks. The accuracy of the developed method was verified with synthetic benchmark peaks and by the determination of isotherm of buthyl-benzoate under real conditions. The results confirmed that the accuracy of the developed method is similar to that of Frontal Analysis.
Bacillus subtilis and Bifidobacteria bifidum Fermentation Effects on Various Active Ingredient Contents in Cornus officinalis Fruit
Authors: Zhou Xiuren , Zhao Yimin , Dai Lei , Xu Guifang
Published: January 2023

Microbial fermentation has been widely used to improve the quality and functional composition of food and edibles; however, the approach has rarely been applied to traditional Chinese medicines. In this study, to understand the effect of microbial fermentation on the active ingredients of traditional Chinese medicines, we used Bifidobacterium bifidum and Bacillus subtilis to ferment the traditional Chinese medicine, Cornus officinalis fruit (COF), and determined the levels of active ingredients using HPLC (high-performance liquid chromatography). According to the results, both B. subtilis and B. bifidum substantially increased the amount of gallic acid in the COF culture broth after fermentation; however, the two species of bacteria had no effect on the loganin content. Moreover, the B. subtilis fermentation reduced the contents of ursolic acid and oleanolic acid in the COF broth, whereas the B. bifidum fermentation did not. This study contributes to a better understanding of the mechanism by which microbial fermentation alters the active ingredient levels of traditional Chinese medicines, and suggests that fermentation may potentially improve their functional ingredients.
Cu-Sn Aerogels for Electrochemical CO2 Reduction with High CO Selectivity
Authors: Pan Yexin , Wu Muchen , Ye Ziran , Tang Haibin , Hong Zhanglian , Zhi Mingjia
Published: January 2023

This work reports the synthesis of CuxSny alloy aerogels for electrochemical CO2 reduction catalysts. An in situ reduction and the subsequent freeze-drying process can successfully give CnxSny aerogels with tuneable Sn contents, and such aerogels are composed of three-dimensional architectures made from inter-connected fine nanoparticles with pores as the channels. Density functional theory (DFT) calculations show that the introduction of Sn in Cu aerogels inhibits H2 evolution reaction (HER) activity, while the accelerated CO desorption on the catalyst surface is found at the same time. The porous structure of aerogel also favors exposing more active sites. Counting these together, with the optimized composition of Cu95Sn5 aerogel, the high selectivity of CO can be achieved with a faradaic efficiency of over 90% in a wide potential range (−0.7 V to −1.0 V vs. RHE).
Bubble Relaxation Dynamics in Homopolymer DNA Sequences
Authors: Hillebrand Malcolm , Kalosakas George , Bishop Alan R. , Skokos Charalampos
Published: January 2023

Understanding the inherent timescales of large bubbles in DNA is critical to a thorough comprehension of its physicochemical characteristics, as well as their potential role on helix opening and biological function. In this work, we employ the coarse-grained Peyrard–Bishop–Dauxois model of DNA to study relaxation dynamics of large bubbles in homopolymer DNA, using simulations up to the microsecond time scale. By studying energy autocorrelation functions of relatively large bubbles inserted into thermalised DNA molecules, we extract characteristic relaxation times from the equilibration process for both adenine–thymine (AT) and guanine–cytosine (GC) homopolymers. Bubbles of different amplitudes and widths are investigated through extensive statistics and appropriate fittings of their relaxation. Characteristic relaxation times increase with bubble amplitude and width. We show that, within the model, relaxation times are two orders of magnitude longer in GC sequences than in AT sequences. Overall, our results confirm that large bubbles leave a lasting impact on the molecule’s dynamics, for times between 0.5–500 ns depending on the homopolymer type and bubble shape, thus clearly affecting long-time evolutions of the molecule.
Multitarget Potential of Phytochemicals from Traditional Medicinal Tree, Terminalia arjuna (Roxb. ex DC.) Wight & Arnot as Potential Medicaments for Cardiovascular Disease: An In-Silico Approach
Authors: Kumar Vikas , Sharma Nitin , Orfali Raha , Patel Chirag N. , Alnajjar Radwan , Saini Rakshandha , Sourirajan Anuradha , Khosla Prem Kumar , Dev Kamal , Perveen Shagufta
Published: January 2023

Cardiovascular diseases (CVDs) are the leading cause of mortality worldwide. Terminalia arjuna (Roxb. ex DC.) Wight & Arnot of the Combretaceae family is one of the most frequently approved and utilized medicinal trees in the traditional medicinal system, which was used for the treatment of a variety of diseases, including cardiovascular disorders. The present study aims to identify phytochemicals from T. arjuna, that do not exhibit any toxicity and have significant cardioprotective activity using an in-silico technique. Four different cardiovascular proteins, namely human angiotensin receptor (PDB ID: 4YAY), P38 mitogen-activated protein kinase (MAPK, PDB ID: 4DLI), 3-hydroxy-3-methylglutaryl-coenzyme A (HMG-Co A) reductase (PDB ID: 1HW9), and human C-reactive protein (PDB ID: 1B09), were used as target proteins to identify potential inhibitors using a virtual screening of the phytochemicals in T. arjuna revealed casuarinin as a potential inhibitor of all selected target proteins with strong binding energy. Furthermore, MD simulations for a 100 ns time scale also revealed that most of the key protein contacts of all target proteins were retained throughout the simulation trajectories. Binding free energy calculations using the MM-GBSA approach also support a strong inhibitory effect of casuarinin on target proteins. Casuarinin’s effective binding to these proteins lays the groundwork for the development of broad-spectrum drugs as well as the understanding of the underlying mechanism against cardiovascular diseases through in vivo and clinical studies.
Exploration of the Product Specificity of chitosanase CsnMY002 and Mutants Using Molecular Dynamics Simulations
Authors: Lu Jianzhang , Wang Chu , Ma Yingying , Liu Kaifeng , Fu Xueqi , Xing Shu
Published: January 2023

Chitosanase CsnMY002 is a new type of enzyme isolated from Bacillus subtilis that is used to prepare chitosan oligosaccharide. Although mutants G21R and G21K could increase Chitosan yield and thus increase the commercial value of the final product, the mechanism by which this happens is not known. Herein, we used molecular dynamics simulations to explore the conformational changes in CsnMY002 wild type and mutants when they bind substrates. The binding of substrate changed the conformation of protein, stretching and deforming the active and catalytic region. Additionally, the mutants caused different binding modes and catalysis, resulting in different degrees of polymerization of the final Chitooligosaccharide degradation product. Finally, Arg37, Ile145 ~ Gly148 and Trp204 are important catalytic residues of CsnMY002. Our study provides a basis for the engineering of chitosanases.
Chemical Modification of Auranofin Yields a New Family of Anticancer Drug Candidates: The Gold(I) Phosphite Analogues
Authors: Cirri Damiano , Geri Andrea , Massai Lara , Mannelli Michele , Gamberi Tania , Magherini Francesca , Becatti Matteo , Gabbiani Chiara , Pratesi Alessandro , Messori Luigi
Published: January 2023

A panel of four novel gold(I) complexes, inspired by the clinically established gold drug auranofin (1-Thio-β-D-glucopyranosatotriethylphosphine gold-2,3,4,6-tetraacetate), was prepared and characterized. All these compounds feature the replacement of the triethylphosphine ligand of the parent compound auranofin with a trimethylphosphite ligand. The linear coordination around the gold(I) center is completed by Cl−, Br−, I− or by the thioglucose tetraacetate ligand (SAtg). The in-solution behavior of these gold compounds as well as their interactions with some representative model proteins were comparatively analyzed through 31PNMR and ESI-MS measurements. Notably, all panel compounds turned out to be stable in aqueous media, but significant differences with respect to auranofin were disclosed in their interactions with a few leading proteins. In addition, the cytotoxic effects produced by the panel compounds toward A2780, A2780R and SKOV-3 ovarian cancer cells were quantitated and found to be in the low micromolar range, since the IC50 of all compounds was found to be between 1 μM and 10 μM. Notably, these novel gold complexes showed large and similar inhibition capabilities towards the key enzyme thioredoxin reductase, again comparable to those of auranofin. The implications of these results for the discovery of new and effective gold-based anticancer agents are discussed.
Anti-Melanogenic Potential of Natural and Synthetic Substances: Application in Zebrafish Model
Authors: Ferreira Adriana M. , de Souza Agerdânio A. , Koga Rosemary de Carvalho R. , Sena Iracirema da S. , Matos Mateus de Jesus S. , Tomazi Rosana , Ferreira Irlon M. , Carvalho José Carlos T.
Published: January 2023

Melanogenesis is a biosynthetic pathway for the formation of the pigment melanin in human skin. A key enzyme in the process of pigmentation through melanin is tyrosinase, which catalyzes the first and only limiting step in melanogenesis. Since the discovery of its methanogenic properties, tyrosinase has been the focus of research related to the anti-melanogenesis. In addition to developing more effective and commercially safe inhibitors, more studies are required to better understand the mechanisms involved in the skin depigmentation process. However, in vivo assays are necessary to develop and validate new drugs or molecules for this purpose, and to accomplish this, zebrafish has been identified as a model organism for in vivo application. In addition, such model would allow tracking and studying the depigmenting activity of many bioactive compounds, important to genetics, medicinal chemistry and even the cosmetic industry. Studies have shown the similarity between human and zebrafish genomes, encouraging their use as a model to understand the mechanism of action of a tested compound. Interestingly, zebrafish skin shares many similarities with human skin, suggesting that this model organism is suitable for studying melanogenesis inhibitors. Accordingly, several bioactive compounds reported herein for this model are compared in terms of their molecular structure and possible mode of action in zebrafish embryos. In particular, this article described the main metabolites of Trichoderma fungi, in addition to substances from natural and synthetic sources.
Study of the Materials and Techniques of a Rare Papier-Mâché Mushroom Model Crafted in H. Arnoldi Factory
Authors: Melo Maria J. , Freitas Ana , Vieira Cristiana , Vilarigues Márcia , Vieira Márcia , Nabais Paula , Sequeira Sílvia , Lourenço Mónica , Oliveira Gabriel , Correia Ana Rita
Published: January 2023

The Natural History and Science Museum of the University of Porto houses a collection of 45 models of fungi in papier-mâché from the 19th-century, which were used at the university until 2015 as didactic models. For the first time, the materials and techniques used in the production of a Boletus edulis model were studied (vernacular name: cep, porcini). These sculptures, made to life-size scale, are painted in colors similar to those of the represented species (white, brown, and light brown). They are fixed to a rectangular base, which is painted black, and to which moss has been pasted. To fully characterize each color, at the molecular level, a multi-analytical approach was used, combining energy-dispersive x-ray fluorescence spectroscopy (micro-XRF) with fingerprinting techniques of Raman microscopy (microRaman and handheld Raman) spectroscopy and microFourier transform infrared spectroscopy (microFTIR). The papier-mâché was prepared with a groundwood paper to which kaolin and a quartz-based material have been added to reinforce the structure. Raman microscopy also identified carbon black in it, which is possibly responsible for its grey color. The white color was unequivocally identified as lithopone by microRaman. This white paint was prepared in a proteinaceous tempera, with calcium carbonate having been identified as filler (by microFTIR). In the brown color, iron was identified by microXRF, pointing to the use of ocher, which was not possible to identify by microRaman and microFTIR. Regarding the black rectangular base, the moss was fixed using a collagen-based glue. The binding medium in this black is possibly a mixture of drying oil and protein. Again, XRF detected iron as the main element, but it was not possible to acquire a Raman spectrum due to the high fluorescence of the binder/varnish. Others, such as the writing inks, will also be discussed. The colors identified are in line with the best materials available for use by artists of that time. This new knowledge is fundamental to informing the choice of the best conservation strategies for the preservation of these extraordinary models.
Thermal Treatment to Obtain 5-Hydroxymethyl Furfural (5-HMF), Furfural and Phenolic Compounds from Vinasse Waste from Agave
Authors: Lorenzo-Santiago Miguel Angel , Rodríguez-Campos Jacobo , Rendón-Villalobos Rodolfo , García-Hernández Edgar , Vallejo-Cardona Alba Adriana , Contreras-Ramos Silvia Maribel
Published: January 2023

Vinasses represent important final disposal problems due to their physical-chemical composition. This work analyzed the composition of tequila vinasses and increased 5-hydroxymethylfurfural, furfural, and phenolic compounds using thermal hydrolysis with hydrogen peroxide as a catalyst. A statistical Taguchi design was used, and a UPLC-MS (XEVO TQS Micro) analysis determined the presence and increase of the components. The treatment at 130 °C, 40 min, and 0.5% of catalyst presented the highest increase for 5-HMF (127 mg/L), furfural (3.07 mg/L), and phenol compounds as chlorogenic (0.36 mg/L), and vanillic acid (2.75 mg/L). Additionally, the highest removal of total sugars (57.3%), sucrose (99.3%), and COD (32.9%). For the treatment T130:30m:0P the syringic (0.74 mg/L) and coumaric (0.013 mg/L) acids obtained the highest increase, and the treatment T120:30m:1P increased 3-hydroxybenzoic (1.30 mg/L) and sinapic (0.06 mg/L) acid. The revaluation of vinasses through thermal treatments provides guidelines to reduce the impact generated on the environment.
Sodium Intake and Disease: Another Relationship to Consider
Authors: Baumer-Harrison Caitlin , Breza Joseph M. , Sumners Colin , Krause Eric G. , de Kloet Annette D.
Published: January 2023

Sodium (Na+) is crucial for numerous homeostatic processes in the body and, consequentially, its levels are tightly regulated by multiple organ systems. Sodium is acquired from the diet, commonly in the form of NaCl (table salt), and substances that contain sodium taste salty and are innately palatable at concentrations that are advantageous to physiological homeostasis. The importance of sodium homeostasis is reflected by sodium appetite, an “all-hands-on-deck” response involving the brain, multiple peripheral organ systems, and endocrine factors, to increase sodium intake and replenish sodium levels in times of depletion. Visceral sensory information and endocrine signals are integrated by the brain to regulate sodium intake. Dysregulation of the systems involved can lead to sodium overconsumption, which numerous studies have considered causal for the development of diseases, such as hypertension. The purpose here is to consider the inverse—how disease impacts sodium intake, with a focus on stress-related and cardiometabolic diseases. Our proposition is that such diseases contribute to an increase in sodium intake, potentially eliciting a vicious cycle toward disease exacerbation. First, we describe the mechanism(s) that regulate each of these processes independently. Then, we highlight the points of overlap and integration of these processes. We propose that the analogous neural circuitry involved in regulating sodium intake and blood pressure, at least in part, underlies the reciprocal relationship between neural control of these functions. Finally, we conclude with a discussion on how stress-related and cardiometabolic diseases influence these circuitries to alter the consumption of sodium.
The Effects of Amorphous Calcium Carbonate (ACC) Supplementation on Resistance Exercise Performance in Women
Authors: Weinstein Yitzhak , Ovadia Yarden , Weinstein Bar , Weinstein Ayelet
Published: January 2023

The effects of 9 weeks of amorphous calcium carbonate (ACC) supplementation (1000 mg/day) and resistance exercise training (RT) on one repetition maximum (1-RM) values were tested. Thirty-one women (33.1 ± 7.3 y) were randomly assigned into a supplement (ACC, n = 14) or a placebo (PL, n = 17) group. On day 1 and following 9 weeks of intervention, the participants underwent anthropometric measurements and filled out a food frequency questionnaire (FFQ) and sports injuries questionnaires. 1-RM values were measured for the back squat and bench press exercises. All the participants significantly (p = 0.01) improved their mean back squat and bench press 1-RM values (time effect). While no between-group difference was observed in the bench press 1-RM values, the ACC groups’ mean post-pre bench press 1-RM differences (Δ1-RM) were significantly higher than in the PL group, expressed in kg (p = 0.049), per body mass (p = 0.042), or per lean body mass (p = 0.035). No significant interaction was observed for time X group effect (p = 0.421). No differences (within- or between-groups) were observed in the anthropometric values or in the questionnaires’ results. ACC supplementation revealed an ergogenic effect by augmenting the improvement of maximum amount generated force, which can possibly be attributed to the calcium and/or the carbonate components.
A Systematic Review of Healthy Nutrition Intervention Programs in Kindergarten and Primary Education
Authors: Collado-Soler Rocio , Alférez-Pastor Marina , Torres Francisco L. , Trigueros Rubén , Aguilar-Parra Jose M. , Navarro Noelia
Published: January 2023

Childhood obesity and overweight rates are increasing in an exponential way. This type of diet-related health problem has consequences, not only at present but also for children’s future lives. For these reasons, it is very important to find a solution, which could be nutrition intervention programs. The main objective of this article is to investigate the effectiveness of nutrition intervention programs in children aged 3–12 around the world. We used SCOPUS, Web of Science, and PubMed databases to carry out this systematic review and we followed the PRISMA statement. Two authors conducted literature searches independently, finding a total of 138 articles. Finally, after a thorough screening, a total of 19 articles were selected for detailed analysis. The results show that, in general, nutrition intervention programs are effective in improving knowledge and behaviors about healthy habits, and, consequently, that the body mass index value is reduced. However, it is true that we found differences between the incomes of families and geographical areas. In conclusion, we encourage school centers to consider including these types of programs in their educational program and bring awareness of the importance of families too.
Cocoa Polyphenol Extract Inhibits Cellular Senescence via Modulation of SIRT1 and SIRT3 in Auditory Cells
Authors: Rivas-Chacón Luz del Mar , Yanes-Díaz Joaquín , de Lucas Beatriz , Riestra-Ayora Juan Ignacio , Madrid-García Raquel , Sanz-Fernández Ricardo , Sánchez-Rodríguez Carolina
Published: January 2023

Cocoa, rich in polyphenols, has been reported to provide many health benefits due to its antioxidant properties. In this study, we investigated the effect of Cocoa polyphenols extract (CPE) against oxidative stress-induced cellular senescence using a hydrogen peroxide (H2O2)-induced cellular senescence model in three auditory cells lines derived from the auditory organ of a transgenic mouse: House Ear Institute-Organ of Corti 1 (HEI-OC1), Organ of Corti-3 (OC-k3), and Stria Vascularis (SV-k1) cells. Our results showed that CPE attenuated senescent phenotypes, including senescence-associated β-galactosidase expression, cell proliferation, alterations of morphology, oxidative DNA damage, mitochondrial dysfunction by inhibiting mitochondrial reactive oxygen species (mtROS) generation, and related molecules expressions such as forkhead box O3 (FOXO3) and p53. In addition, we determined that CPE induces expression of sirtuin 1 (SIRT1) and sirtuin 3 (SIRT3), and it has a protective role against cellular senescence by upregulation of SIRT1 and SIRT3. These data indicate that CPE protects against senescence through SIRT1, SIRT3, FOXO3, and p53 in auditory cells. In conclusion, these results suggest that Cocoa has therapeutic potential against age-related hearing loss (ARHL).
Regulatory Mechanism on Anti-Glycolytic and Anti-Metastatic Activities Induced by Strobilanthes crispus in Breast Cancer, In Vitro
Authors: Muhammad Siti Nur Hasyila , Safuwan Nur Arnida Mohd , Yaacob Nik Soriani , Fauzi Agustine Nengsih
Published: January 2023

An active fraction of S. crispus, F3, and its bioactive compounds (lutein, β-sitosterol, and stigmasterol) were reported to have anti-glycolytic activities in MDA-MB-231 cells. Since glycolysis can also regulate metastatic activities in cancer cells, this study investigated the mechanism underlying the anti-glycolytic and anti-metastatic activities induced by F3 and its bioactive compounds on MDA-MB-231 cells. The cells were treated with IC50 concentrations of F3, lutein, β-sitosterol, and stigmasterol. GLUT1 protein expression and localization were then observed using a fluorescence microscope. We found that F3, lutein, and β-sitosterol inhibit localization of GLUT1 to the cell membrane, which causes the decrease in glucose uptake. This is supported by a reduction in PKC activity, measured using a spectrophotometer, and increased TXNIP protein expression detected by Western blotting. Both TXNIP and PKC are involved in GLUT1 activation and localization. The expression of signaling proteins involved in the PI3K/AKT pathway was also measured using a flow cytometer. Results show that F3, lutein, β-sitosterol, and stigmasterol reduced the expression of AKT, pAKT, mTOR, and HIF1α in MDA-MB-231 cells. Transwell migration assay was used to measure migration of the MDA-MB-231 cells. A reduction in fibronectin protein expression was observed by fluorescence microscopy, after treatments with F3 and its bioactive compounds, leading to a reduction in the MDA-MB-231 cells’ migratory abilities. As a conclusion, F3 acts as a metabolic inhibitor by inhibiting metabolic rewiring in the promotion of cancer metastasis, potentially due to the presence of its bioactive compounds.
Potential Use of Quercus dalechampii Ten. and Q. frainetto Ten. Barks Extracts as Antimicrobial, Enzyme Inhibitory, Antioxidant and Cytotoxic Agents
Authors: Tanase Corneliu , Babotă Mihai , Nișca Adrian , Nicolescu Alexandru , Ștefănescu Ruxandra , Mocan Andrei , Farczadi Lenard , Mare Anca Delia , Ciurea Cristina Nicoleta , Man Adrian
Published: January 2023

The bark resulted as a by-product after different Quercus sp. processing is a valuable alternative source of phenolic compounds (mainly tannins). Hence, the focus of the present work was to obtain eight extracts from the rhytidome of the less-studied Q. dalechampii and Q. frainetto and characterize them in terms of chemical and bioactive profiles. Ultrasound and microwave-assisted extraction methods were used for the preparation of the extracts. Total phenolic and tannin contents were assessed through classic spectrophotometric methods, while several individual phenolic compounds were identified and quantified using UPLC-PDA. Antioxidant, enzyme-inhibitory, antibacterial, and cytotoxic activities were tested using in vitro assays; additionally being evaluated was the ability of the extracts to inhibit the adherence of MRSA to suture wires. The UPLC analysis confirmed the presence of gallic acid, catechin, taxifolin, vanillic acid, epicatechin, and caffeic acid. The results showed that tested extracts were able to exert cytotoxic effects, at 6% and 3% concentrations, on confluent cells. The tested solutions inhibit α-glucosidase activity and the antibacterial potential suggested a mild to moderate effect against the Gram-positive strains. Overall, the obtained results revealed rich phenolic and tannin contents for the extracts obtained from both species through microwave-assisted extraction, probably responsible for their mild antibacterial and cytotoxic effects.
Scaling Pharmacodynamics from Rats to Humans to Support Erythropoietin and Romiplostim Combination Therapy to Treat Erythropoietin-Resistant Anemia
Authors: Fan Xiaoqing , Krzyzanski Wojciech , Liu Dongyang , Wong Raymond S. M. , Yan Xiaoyu
Published: January 2023

Recombinant human erythropoietin (rHuEPO) is one of the most effective drugs for the treatment of anemia in patients with chronic kidney disease. However, EPO-resistance is an important contributor to the increased risk of adverse effects. We previously showed that EPO treatment could induce precursor cell depletion, resulting in EPO-resistance. We further found that the combination of EPO with romiplostim, a thrombopoietin receptor agonist that can stimulate the expansion of hematopoietic stem cells, can treat EPO-resistance. In this study, we performed interspecies pharmacodynamic (PD) scaling of this combination therapy for human dose prediction. The pharmacokinetic parameters of both rHuEPO and romiplostim in humans were obtained from previous studies. The PD parameters obtained in rats were scaled to humans using allometric equations. The relationship between PD parameters of the megakaryocyte lineage from rats, monkeys, and humans was in agreement with those from the literature on allometric scaling. The PD response was translated to humans based on allometric scaling and agreed with the observed data. These parameters were used to simulate hemoglobin and platelet response in humans. RHuEPO 50 IU/kg thrice weekly and romiplostim 1 μg/kg once every 4 weeks from the second week is the recommended combination dosing regimen according to the model prediction. Our work successfully scaled the PD of rHuEPO and romiplostim monotherapy from rats to humans. The predicted dosing regimen of each drug in the combination therapy is less intensive than the approved starting dose of each drug, which supports additional evaluations of the combination therapy in humans.
Data-Driven Prediction of the Formation of Co-Amorphous Systems
Authors: Fink Elisabeth , Brunsteiner Michael , Mitsche Stefan , Schröttner Hartmuth , Paudel Amrit , Zellnitz-Neugebauer Sarah
Published: January 2023

Co-amorphous systems (COAMS) have raised increasing interest in the pharmaceutical industry, since they combine the increased solubility and/or faster dissolution of amorphous forms with the stability of crystalline forms. However, the choice of the co-former is critical for the formation of a COAMS. While some models exist to predict the potential formation of COAMS, they often focus on a limited group of compounds. Here, four classes of combinations of an active pharmaceutical ingredient (API) with (1) another API, (2) an amino acid, (3) an organic acid, or (4) another substance were considered. A model using gradient boosting methods was developed to predict the successful formation of COAMS for all four classes. The model was tested on data not seen during training and predicted 15 out of 19 examples correctly. In addition, the model was used to screen for new COAMS in binary systems of two APIs for inhalation therapy, as diseases such as tuberculosis, asthma, and COPD usually require complex multidrug-therapy. Three of these new API-API combinations were selected for experimental testing and co-processed via milling. The experiments confirmed the predictions of the model in all three cases. This data-driven model will facilitate and expedite the screening phase for new binary COAMS.
Colombian Sustainability Perspective on Fused Deposition Modeling Technology: Opportunity to Develop Recycled and Biobased 3D Printing Filaments
Authors: Morales Maria A. , Maranon Alejandro , Hernandez Camilo , Michaud Veronique , Porras Alicia
Published: January 2023

In the context of the preservation of natural resources, researchers show a growing interest in developing eco—friendly materials based on recycled polymers and natural fiber biocomposites to minimize plastic and agroindustrial waste pollution. The development of new materials must be integrated within the circular economy concepts to guarantee sustainable production. In parallel, fused deposition modeling, an additive manufacturing technology, provides the opportunity to use these new materials in an efficient and sustainable manner. This review presents the context of plastics and agro-industrial fiber pollution, followed by the opportunity to give them added value by applying circular economy concepts and implementing these residues to develop new materials for the manufacture of fused deposition modeling 3D printing technique feedstock. Colombian perspective is highlighted since 3D printing technology is growing there, and Colombian biodiversity represents a high reservoir of materials. Also, recycling in Colombia promotes compliance with the 2030 Agenda and the Sustainable Development Goals.
Compressive Yield Stress of Flocculated Kaolin Suspensions in Seawater
Authors: Nieto Steven , Piceros Eder , Toledo Pedro G. , Robles Pedro , Jeldres Ricardo
Published: January 2023

The mining industry has resorted to using seawater while trying to find a solution to the water shortage, which is severe in some regions. Today, the industry looks to tailings dams to recover more water and, thus, increase recirculation. The migration of interstitial water due to the consolidation of particle networks can give rise to large water mirrors in different dam areas. These pools can contain enough water to be recovered and recirculated if the external stress caused by the weight of the pulp exceeds the compressive yield stress. The density and rheological properties of the discarded pulps determine the feasibility of water expulsion during tailings consolidation. As these conditions are largely established in the thickening stage, it is necessary to revisit operations, looking at the dam as a water source. Thus, a thorough understanding of the compressive properties that determine the level of consolidation of typical pulps and their relationships to aggregate properties, such as size and fractal dimension, is crucial. Here, the effect of two types of water, industrial water and synthetic seawater, on kaolin flocculation, sedimentation rate, yield stress, and compressive yield stress were studied. In addition, the relationship of these properties with the flocculant dose and the resulting aggregate size and fractal dimension was examined. One promising finding to practitioners was that salt and small doses of high molecular weight flocculant improved the consolidation of kaolin slurries under compression. These conditions generated low compressive yield stress compared to fresh water and water with low salt content, favoring the consolidation of the pulps and the release of water.
Modification of Polyhydroxyalkanoates Polymer Films Surface of Various Compositions by Laser Processing
Authors: Shishatskaya Ekaterina I. , Zhila Natalia O. , Dudaev Alexey E. , Nemtsev Ivan V. , Lukyanenko Anna V. , Volova Tatiana G.
Published: January 2023

The results of surface modification of solvent casting films made from polyhydroxyalkanoates (PHAs) of various compositions are presented: homopolymer poly-3-hydroxybutyrate P(3HB) and copolymers comprising various combinations of 3-hydroxybutyrate (3HB), 3-hydroxyvalerate (3HV), 4-hydroxybutyrate(4HB), and 3-hydroxyhexanoate (3HHx) monomers treated with a CO2 laser in continuous and quasi-pulsed radiation modes. The effects of PHAs film surface modification, depending on the composition and ratio of monomers according to the results of the study of SEM and AFM, contact angles of wetting with water, adhesion and growth of fibroblasts have been revealed for the laser radiation regime used. Under continuous irradiation with vector lines, melted regions in the form of grooves are formed on the surface of the films, in which most of the samples have increased values of the contact angle and a decrease in roughness. The quasi-pulse mode by the raster method causes the formation of holes without pronounced melted zones, the total area of which is lower by 20% compared to the area of melted grooves. The number of viable fibroblasts NIH 3T3 on the films after the quasi-pulse mode is 1.5–2.0 times higher compared to the continuous mode, and depends to a greater extent on the laser treatment mode than on the PHAs’ composition. The use of various modes of laser modification on the surface of PHAs with different compositions makes it possible to influence the morphology and properties of polymer films in a targeted manner. The results that have been obtained contribute to solving the critical issue of functional biodegradable polymeric materials.
Effect of TiO2 Nanoparticles and Extrusion Process on the Physicochemical Properties of Biodegradable and Active Cassava Starch Nanocomposites
Authors: Iacovone Carolina , Yulita Federico , Cerini Daniel , Peña Daniel , Candal Roberto , Goyanes Silvia , Pietrasanta Lía I. , Guz Lucas , Famá Lucía
Published: January 2023

Biodegradable polymers have been strongly recognized as an alternative to replace traditional petrochemical plastics, which have become a global problem due to their long persistence in the environment. In this work, the effect of the addition of titanium dioxide nanoparticles (TiO2NP) on the morphology, physicochemical properties and biodegradation under industrial composting conditions of cassava starch-based nanocomposites obtained by extrusion at different screw speeds (80 and 120 rpm) were investigated. Films performed at 120 rpm (S120 and S120-TiO2NP) showed completely processed starch and homogeneously distributed nanoparticles, leading to much more flexible nanocomposites than those obtained at 80 rpm. The incorporation of TiO2NP led to an increase in storage modulus of all films and, in the case of S120-TiO2NP, to higher strain at break values. From the Kohlrausch–Williams–Watts theoretical model (KWW), an increase in the relaxation time of the nanocomposites was observed due to a decrease in the number of polymer chains involved in the relaxation process. Additionally, S120-TiO2NP showed effective protection against UV light, greater hydrophobicity and faster biodegradation in compost, resulting in a promising material for food packaging applications.
Continuous Phosphate Removal and Recovery Using a Calcium Silicate Hydrate Composite Monolithic Cryogel Column
Authors: Phawachalotorn Chanadda , Wongniramaikul Worawit , Taweekarn Tarawee , Kleangklao Bussakorn , Pisitaro Wachiraporn , Limsakul Wadcharawadee , Sriprom Wilasinee , Towanlong Wanchitra , Choodum Aree
Published: January 2023

Toward the development of a practical and green approach for removing phosphate from water, a monolithic cryogel based on starch and calcium silicate hydrate (Cry–CSH) was employed as a phosphate adsorbent in a continuous flow system for the first time. The influence of flow rate, initial phosphate concentration, and adsorbent height on the adsorption efficiency was investigated. As the rate of flow and the initial concentration of phosphate increased, the total quantity of adsorbed phosphate dropped; however, the performance of the column was greatly enhanced by an increase in adsorbent height. The experimental data fit the Adams–Bohart model better than the Thomas and Yoon–Nelson models at the beginning of the adsorption process. To evaluate its applicability, the continuous flow system based on the monolithic Cry–CSH column was applied for the removal of phosphate from the discharge effluent of the Patong Municipality Wastewater Treatment Plant (Phuket, Thailand), achieving an excellent total adsorption of 94.61%.
Primary Corrosion Cause of P110S Steel Tubing Corrosion Thinning in CO2–H2S Well and Its Remaining Life Prediction
Authors: Long Wu , Wang Xi , Hu Huan , Lu Wei , Liu Lian , Zhou Miaopeng , Cao Sirui , Chen Xiaowen
Published: January 2023

To investigate the tube thinning of gas wells in the northwestern oilfield, the failed tubing was analyzed by using material property testing, SEM, EDS, and XRD. A novel model that was specific to the service life of tubing in terms of the wall thickness of tubing was established. The model is based on the circumferential stress of tubing. The safety factor against internal pressure and corrosion rate are considered in the model. Our results make clear that the chemical composition, non-metallic inclusion, hardness, and tensile strength of the pipe meet the requirements of relevant standards. The corrosion products on the inner and outer wall of the tubing are mainly FeCO3 and BaSO4, while CaCO3 exists in the outer wall. Additionally, we prove that the corrosion process of the failed tubing is CO2 corrosion. The tubing under the packer suffers from water-accumulation corrosion, and the tubing above the packer suffers from water-carrying corrosion. It is observed that the failed tubing arises under-deposit corrosion in local areas. According to the model calculation, the safe service life of tubing above the packer is 20.6 years. However, the safe service life of tubing below the packer is only 4.9 years.
Non-Ellipsoidal Infrared Group/Extended Target Tracking Based on Poisson Multi-Bernoulli Mixture Filter and B-Spline
Authors: Wang Yi , Chen Xin , Gong Chao , Rao Peng
Published: January 2023

This study provides a solution for multiple group/extended target tracking with an arbitrary shape. Many tracking approaches for extended/group targets have been proposed. However, these approaches make assumptions about the target shape, which have limitations in practical applications. To address this problem, in this work, an extended/group target tracking algorithm based on B-spline is proposed. Specifically, the extension of an extended or a group target was modeled as a spatial probability distribution characterized by the control points of a B-spline function that was then jointly propagated with the measurement rate model and kinematic component model over time using the Poisson multi-Bernoulli mixture (PMBM) filter framework. In addition, an amplitude-aided measurement partitioning approach is proposed to improve the accuracy caused by distance-based approaches. The simulation results demonstrate that the extension, shape and orientation of targets can be estimated better by the proposed algorithm, even if the shape changes. The tracking performance is also improved by about 10% and 13% compared to the other two algorithms.
Characteristics of Optical Properties and Heating Rates of Dust Aerosol over Taklimakan Desert and Tibetan Plateau in China Based on CALIPSO and SBDART
Authors: Xu Xiaofeng , Pan Shixian , Luo Tianyang , Yang Yudi , Xiong Zixu
Published: January 2023

The spatial and temporal distributions of dust aerosol and its radiative heating effect over Taklimakan Desert (TD) and Tibetan Plateau (TP) were analyzed using the CALIPSO aerosol products and the SBDART model during 2007–2020. The annual dust aerosol optical depths (DAOD at 532 nm) ranged from 0.266 to 0.318 over TD and 0.086 to 0.108 over TP, with means of 0.286 ± 0.015 and 0.097 ± 0.006, respectively. The regional mean DAODs of TD (TP) from spring to winter were 0.375 ± 0.020 (0.107 ± 0.010), 0.334 ± 0.028 (0.110 ± 0.010), 0.235 ± 0.026 (0.071 ± 0.008), and 0.212 ± 0.045 (0.083 ± 0.011), respectively. The maximal (minimal) seasonal DAOD of TD appeared in spring (winter), while that of TP appeared in summer (autumn). Although neither the annual nor the seasonal DAODs showed a statistically significant trend over both TD and TP, their yearly fluctuations were apparent, showing coefficients of variation of 0.053 and 0.065 over TD and TP, respectively. The profile of dust extinction coefficient (σD) showed the maximum in spring and summer over TD and TP, respectively. It showed a weak increasing trend of σD over both TD and TP in spring, but a decreasing trend in autumn. The dust of TD is concentrated within 1–4 km, where the annual averaged shortwave (SW) dust heating rates (DHRs) were larger than 2 K·day−1 from March to September. Over TP, the dust heating layer with SW DHR > 2 K·day−1 ranged from 3 to 4 km during March to June. The SW DHR was much larger in spring and summer than in the other two seasons over both regions, with the maximum in spring. A relatively strong dust heating layer with top >5 km appeared along the north slope of the TP, indicating an important energy transport channel from TD to TP, especially in spring and summer. It showed an increasing trend of the SW DHR over both TD and TP in spring and winter, but a decreasing trend in summer and autumn. Over TD, the most powerful heating appeared within 2–4 km, but the strength and the area of high-value DHR reduced from spring to winter. The highest SW DHR of TP appeared over the Qaidam Basin, acting as an important transmission channel of dust and its heating. For the columnar mean of lower than 10 km, the annual mean DHRs of TD and TP were 0.93 and 0.48 K⋅day−1, respectively. Although the DAOD and DHR of TP were both lower, its shortwave dust heating efficiency (DHE) was 1.7 times that of TD, which suggested that the same amount of dust imported to TP could generate a stronger heating effect than it did at the source.
Contributions of Various Temporal Components of Large-Scale Parameters in Tropical Cyclone Genesis over the North Indian Ocean
Authors: Dai Yifeng , Cao Xi , Wu Renguang , Bi Mingyu , Lan Xiaoqing , Wang Yuanhao
Published: January 2023

This work compares the contributions of synoptic, intraseasonal, and interannual components of large-scale parameters to tropical cyclone (TC) genesis over the North Indian Ocean (NIO) from April to December from 1979 to 2020. A composite analysis is employed with respect to TC genesis time and location. It is shown that most TCs occur when the total sea surface temperature (SST) is between 28 and 30 °C and SST anomalies in three time ranges are small (with the magnitude less than 0.2 °C). The TCs form mostly when the anomalies of vertical zonal wind shear are between −6 and 6 m s−1 and total vertical zonal wind shear falls within −12 and −3 m s−1, with the synoptic component being a positive contributor. The intraseasonal component of vorticity and convergence in the low level, vertical motion and specific humidity in the middle level, and convection contributes dominantly to the TC genesis. Synoptic-scale tropical disturbances obtain barotropic kinetic energy from the climatological mean and intraseasonal flows, with the former dominant in the southeastern sector, and the latter dominant in the northwestern sector. The contributions of the three temporal components of environmental factors are compared for TC genesis between the Arabian Sea (AS) and Bay of Bengal (BOB) and between the early season (April through June) and late season (September through December). The relative contributions of the three temporal components of factors are also compared for the TC formation among the NIO, northern tropical Atlantic Ocean (NTA), Northwestern Pacific (WNP), and Northeastern Pacific (ENP).
Subbasin Spatial Scale Effects on Hydrological Model Prediction Uncertainty of Extreme Stream Flows in the Omo Gibe River Basin, Ethiopia
Authors: Gebeyehu Bahru M. , Jabir Asie K. , Tegegne Getachew , Melesse Assefa M.
Published: January 2023

Quantification of hydrologic model prediction uncertainty for various flow quantiles is of great importance for water resource planning and management. Thus, this study is designed to assess the effect of subbasin spatial scale on the hydrological model prediction uncertainty for different flow quantiles. The Soil Water Assessment Tool (SWAT), a geographic information system (GIS) interfaced hydrological model, was used in this study. Here, the spatial variations within the sub-basins of the Omo Gibe River basin in Ethiopia’s Abelti, Wabi, and Gecha watersheds from 1989 to 2020 were examined. The results revealed that (1) for the Abelti, Wabi, and Gecha watersheds, SWAT was able to reproduce the observed hydrograph with more than 85%, 82%, and 73% accuracy in terms of the Nash-Sutcliffe efficiency coefficient (NSE), respectively; (2) the variation in the spatial size of the subbasin had no effect on the overall flow simulations. However, the reproduction of the flow quantiles was considerably influenced by the subbasin spatial scales; (3) the coarser subbasin spatial scale resulted in the coverage of most of the observations. However, the finer subbasin spatial scale provided the best simulation closer to the observed stream flow pattern; (4) the SWAT model performed much better in recreating moist, high, and very-high flows than it did in replicating dry, low, and very-low flows in the studied watersheds; (5) a smaller subbasin spatial scale (towards to distributed model) may better replicate low flows, while a larger subbasin spatial scale (towards to lumped model) enhances high flow replication precision. Thus, it is crucial to investigate the subbasin spatial scale to reproduce the peak and low flows; (6) in this study, the best subbasin spatial scales for peak and low flows were found to be 79–98% and 29–42%, respectively. Hence, it is worthwhile to investigate the proper subbasin spatial scales in reproducing various flow quantiles toward sustainable management of floods and drought.
Leaky Partial Update LMS Algorithms in Application to Structural Active Noise Control
Authors: Bismor Dariusz
Published: January 2023

Adaptive signal processing algorithms play an important role in many practical applications in diverse fields, such as telecommunication, radar, sonar, multimedia, biomedical engineering and noise control. Recently, a group of adaptive filtering algorithms called partial update adaptive algorithms (partial updates) has gathered considerable attention in both research and practical applications. This paper is a study of the application of PUs to very demanding, structural active noise control (ANC) systems, which are of particular interest due to their ability to provide for a global noise reduction. However, such systems are multichannel, with very high computational power requirements, which may be reduced by the application of partial updates. The paper discusses the modifications necessary to apply PUs in structural ANC systems and the potential computational power savings offered by this application. As a result, leaky versions of the PU LMS algorithms are introduced to the general public. The paper also presents two simulation examples, based on real laboratory setups, confirming high performance of the proposed algorithms.