Product Database Research Articles

Product innovation and export strategy

AbstractThis paper analyses the relationship between innovation and export performance. More specifically, we highlight the effect of the introduction of new products on the quality and prices charged by firms in international markets. We develop a model to explain the mechanism underlying the relationship between innovation and product quality. Using a unique database of new product launches combined with data on production and trade in the French dairy industry, we tested this mechanism in several ways. Our results show that the export prices charged by the firms increase after the introduction of a new product in a given market. We also show that the projected quality of the new product increases after its introduction in a given market. This confirms the quality‐upgrading effect of innovation at the product level.

The Discovery of inhibitors of the SARS-CoV-2 S protein through computational drug repurposing

SARS-CoV-2 must bind its principal receptor, ACE2, on the target cell to initiate infection. This interaction is largely driven by the receptor binding domain (RBD) of the viral Spike (S) protein. Accordingly, antiviral compounds that can block RBD/ACE2 interactions can constitute promising antiviral agents. To identify such molecules, we performed a virtual screening of the Selleck FDA approved drugs and the Selleck database of Natural Products using a multistep computational procedure. An initial set of candidates was identified from an ensemble docking process using representative structures determined from the analysis of four 3 μ s molecular dynamics trajectories of the RBD/ACE2 complex. Two procedures were used to construct an initial set of candidates including a standard and a pharmacophore guided docking procedure. The initial set was subsequently subjected to a multistep sieving process to reduce the number of candidates to be tested experimentally, using increasingly demanding computational procedures, including the calculation of the binding free energy computed using the MMPBSA and MMGBSA methods. After the sieving process, a final list of 10 candidates was proposed, compounds which were subsequently purchased and tested ex-vivo. The results identified estradiol cypionate and telmisartan as inhibitors of SARS-CoV-2 entry into cells. Our findings demonstrate that the methodology presented here enables the discovery of inhibitors targeting viruses for which high-resolution structures are available.

(Non)targeted Chemical Analysis and Risk Assessment of Organic Contaminants in Darkibor Kale Grown at Rural and Urban Farms.

This study investigated the presence and human hazards associated with pesticides and other anthropogenic chemicals identified in kale grown in urban and rural environments. Pesticides and related compounds (i.e., surfactants and metabolites) in kale samples were evaluated using a nontargeted data acquisition for targeted analysis method which utilized a pesticide mixture containing >1,000 compounds for suspect screening and quantification. We modeled population-level exposures and assessed noncancer hazards to DEET, piperonyl butoxide, prometon, secbumeton, terbumeton, and spinosyn A using nationally representative estimates of kale consumption across life stages in the US. Our findings indicate even sensitive populations (e.g., pregnant women and children) are not likely to experience hazards from these select compounds were they to consume kale from this study. However, a strictly nontargeted chemical analytical approach identified a total of 1,822 features across all samples, and principal component analysis revealed that the kale chemical composition may have been impacted by agricultural growing practices and environmental factors. Confidence level 2 compounds that were ≥5 times more abundant in the urban samples than in rural samples (p < 0.05) included chemicals categorized as "flavoring and nutrients" and "surfactants" in the EPA's Chemicals and Products Database. Using the US-EPA's Cheminformatics Hazard Module, we identified that many of the nontarget compounds have predicted toxicity scores of "very high" for several end points related to human health. These aspects would have been overlooked using traditional targeted analysis methods, although more information is needed to ascertain whether the compounds identified through nontargeted analysis are of environmental or human health concern. As such, our approach enabled the identification of potentially hazardous compounds that, based on their hazard assessment score, merit follow-up investigations.

In silico Structure-based Screening of Potential Anticancer Bioactive Natural Constituents from African Natural Products

Introduction: Inhibitors of topoisomerases, essential regulators of cancer development, are promising as cancer treatments. These enzymes regulate DNA topology and eliminate topological constraints during various biological processes, including replication, transcription, and recombination. Nature has continually offered scientists pathways to explore the development of new drugs. Indeed, since ancient times, various plant extracts have been utilized in treating multiple pathologies. Objective: It’s intriguing to diversify the therapeutic classes of natural topoisomerase 1 inhibitors. We aimed to explore the relationship between the toxicity of certain medicinal plants in North Africa and their anti-topoisomerase 1 enzyme activity. This investigation aims to discover potentially valuable compounds for fighting cancer by inhibiting the Topo1 enzyme, enriching the anticancer therapeutic class. Methods: This study has conducted a virtual screening of the African Natural Products Database to identify new scaffolds as topoisomerase 1 inhibitors. Molecular docking as a structure-based drug design approach was selected as one of the best approaches, and the complex code ID: 1K4T was used for this purpose. Results and Discussion: The molecular docking of more than 5790 natural products extracted from this database was docked into the binding site of the above-cited complex using the Modlock optimizer and Moldock score as search and scoring function algorithms, respectively. The top-ranked compounds have been assessed, analyzed, and compared to Topotecan and Irinotecan as reference ligands and drugs. Conclusion: Consequently, the seven natural products have shown a strong affinity to topoisomerase 1 and DNA. They establish a clear link between topoisomerase 1 inhibition and the anticancer activity of their corresponding plant extracts. Therefore, these hits are promising and serve as a base for further development of new topoisomerase 1 inhibitors.

Targeting the receptor binding domain and heparan sulfate binding for antiviral drug development against SARS-CoV-2 variants

The emergence of SARS-CoV-2 variants diminished the efficacy of current antiviral drugs and vaccines. Hence, identifying highly conserved sequences and potentially druggable pockets for drug development was a promising strategy against SARS-CoV-2 variants. In viral infection, the receptor-binding domain (RBD) proteins are essential in binding to the host receptor. Others, Heparan sulfate (HS), widely distributed on the surface of host cells, is thought to play a central role in the viral infection cycle of SARS-CoV-2. Therefore, it might be a reasonable strategy for antiviral drug design to interfere with the RBD in the HS binding site. In this study, we used computational approaches to analyze multiple sequences of coronaviruses and reveal important information about the binding of HS to RBD in the SARS-CoV-2 spike protein. Our results showed that the potential hot-spots, including R454 and E471, in RBD, exhibited strong interactions in the HS-RBD binding region. Therefore, we screened different compounds in the natural product database towards these hot-spots to find potential antiviral candidates using LibDock, Autodock vina and furthermore applying the MD simulation in AMBER20. The results showed three potential natural compounds, including Acetoside (ACE), Hyperoside (HYP), and Isoquercitrin (ISO), had a strong affinity to the RBD. Our results demonstrate a feasible approach to identify potential antiviral agents by evaluating the binding interaction between viral glycoproteins and host receptors. The present study provided the applications of the structure-based computational approach for designing and developing of new antiviral drugs against SARS-CoV-2 variants.

Drug and Natural Health Product Data Collection and Curation in the Canadian Longitudinal Study on Aging.

This study aimed to develop an efficient data collection and curation process for all drugs and natural health products (NHPs) used by participants to the Canadian Longitudinal Study on Aging (CLSA). The three-step sequential process consisted of (a) mapping drug inputs collected through the CLSA to the Health Canada Drug Product Database (DPD), (b) algorithm recoding of unmapped drug and NHP inputs, and (c) manual recoding of unmapped drug and NHP inputs. Among the 30,097 CLSA comprehensive cohort participants, 26,000 (86.4%) were using a drug or an NHP with a mean of 5.3 (SD 3.8) inputs per participant user for a total of 137,366 inputs. Of those inputs, 70,177 (51.1%) were mapped to the Health Canada DPD, 20,729 (15.1%) were recoded by algorithms, and 44,108 (32.1%) were manually recoded. The Direct algorithm correctly classified 99.4 per cent of drug inputs and 99.5 per cent of NHP inputs. We developed an efficient three-step process for drug and NHP data collection and curation for use in a longitudinal cohort.

The Front-Runner Approach—Facilitating Progressive Product Policy by Using Information from EU Product Databases

The European Commission has recently announced two guiding principles for EU product policy: First, product policy shall ensure that the performance of front-runner products in terms of sustainability becomes the norm, and second, the effectiveness of the current Ecodesign legislative framework is going to be significantly improved. Within this paper, already existing front-runner approaches and recent and ongoing product policy-making processes were reviewed. Based on the results, an EU front-runner approach is outlined. The presented approach (i) refers to performance levels of the best products already available on the market, (ii) aggregates information in existing databases, and (iii) works semi-automated. Together, all three attributes have a high potential to facilitate and accelerate the specification of appropriate minimum requirements for products at the EU level. This way, EU policymakers can deliver on the core objectives of the Ecodesign legislative framework much better. The basic mechanism and its legal entrenchment of the approach are illustrated for the energy efficiency of energy-related products. In addition, the Front-Runner Approach can be applied to any product group in the scope of the upcoming Ecodesign for Sustainable Products Regulation and to a wide range of product-related minimum requirements, such as durability, reparability, or recycled content. The study’s objective is to suggest a tailor-made and dynamic approach to keep the EU product legislation up to date using innovative technology based on the investigation of current regulations and identify the gap. Experiences from three international case studies suggest that a front-runner approach to setting energy-performance standards can drive innovation and reduce energy consumption via promoting energy-efficient products; transparency about available products is one of the key factors and can be established by a database. The EU front-runner approach comprises extending the existing energy label database (or making use of the digital product passport) and introducing a legislative procedure that triggers changes in the energy efficiency requirements in the specific EU regulations if the database shows that a certain threshold value is reached. Challenges such as limited EU staff capacities and opportunities such as increased dynamic are discussed.

Nutrient Density, Added Sugar, and Fiber Content of Commercially Available Fruit Snacks in the United States from 2017 to 2022.

Fruit snacks have become a popular and convenient snacking choice and have the potential to contribute to a well-balanced diet. However, the nutritional quality of fruit snack products has not yet been studied. The objective of the present study is to provide a nutritional assessment of the fruit snack product category. This study used the Mintel Global New Product Database to collect data about fruit snack products launched in the United States from 2017 to 2022. Fruit snack products (n = 2405) are divided into nine product categories based on product characteristics. Nutrition composition was assessed using a comprehensive score, Nutrient Rich Food (NRF) model, and by examining individual components (added sugar and fiber). The results show that dried fruit has the highest nutrient density, fiber content, and the lowest added sugar content. Conversely, fruit-flavored snacks have the lowest nutrient density, fiber content, and added sugar content. Currently, fruit puree, canned fruit with juice, and dried fruit are the only fruit snacks that meet the current recommendations set by the USDA Dietary Guidelines. Future directions for the fruit snack category should consider decreasing the added sugar content, increasing the fiber content, and enhancing their sensory profile to improve the overall nutrient density.

Trends in sustainability claims and labels for newly introduced food products across selected European countries

AbstractThe European Union (EU) farm‐to‐fork strategy aims to empower consumers to make sustainable food choices, among others, through harmonizing voluntary green claims and labels and potentially introducing a common sustainable claims and labels framework for food products. The literature on the current use of sustainability claims and labels (SCLs) in the EU market is scarce. This paper analyzes the trend developments of SCLs in product launches by food companies across different product groups and countries. The analyses are based on Mintel Global New Product Database on newly introduced products with SCLs, covering 24 food product categories and 19 European countries over the 2005–2021 period. The results show that, on aggregate, across all covered countries and products, the share of product launches with SCLs increased by 2.83% annually from 2005 to 2021. This trend varies greatly among countries, product categories and SCL types. Further, the results show that products covering environmental only SCLs make the highest contribution to the overall sustainability trend (68.2%), followed by products with a combination of both environmental and social SCLs (27.5%), whereas only social SCLs have a minor representation (4.2%). [EconLit Citations: Q18, Q01].

In silico anti-Alzheimer potential of bioactive compounds in fungi from the African Natural Products Database

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Extension of recommended cross section database for production of therapeutic isotopes

Radionuclide-based diagnostics and therapy require proper selection of production nuclear reaction based on knowledge of the production excitation functions and the achievable yields completed with data on the formation of possible impurities. In the present work the existing IAEA recommended cross section data database for production of therapeutic isotopes is extended to production of the 47Sc,47Ca(47Sc), 58mCo, 71As(71Ge), 71Ge, 77Br, 77Kr(77Br), 80mBr, 103Pd, 103Pd(103mRh), 103Ru(103mRh), 105Rh, 117mSn, 119Sb, 119mTe(119Sb), 134Ce, 135La, 149gTb, 161Tb, 165Er, 165Tm(165Er), 167Tm, 197mHg, 197gHg, 198gAu, and 230Pa(230U) radioisotopes. Nearly 60 nuclear reactions are presented and discussed. The new recommended cross-section data and their uncertainties for the production of these 21 radionuclides will be available on the Web page of the IAEA Nuclear Data Section at https://nds.iaea.org/radionuclides and also at the IAEA medical portal https://nds.iaea.org/medportal.

Improving the SNA: Alternative measures of output, input, income, and productivity

AbstractThe current System of National Accounts (SNA) Gross Domestic Product (GDP) concept does not measure the income generated by the production sector since it includes depreciation and excludes capital gains and losses on assets used in the production sector. The paper suggests an accounting framework that measures the income generated by the production sector of an economy and implements this measure using the Augmented Productivity Database (APDB) developed by Asian Productivity Organization and Keio University for China over the years 1970–2020. Real gross and real net income generated by the Chinese production sector are decomposed into explanatory factors including TFP growth using the framework suggested by Jorgenson and Diewert and Morrison. TFP growth is further decomposed into technical progress and inefficiency components using the nonparametric approach developed by Diewert and Fox. The APDB has estimates for the price and quantity of agricultural, industrial, commercial, and residential land used in China. The paper argues that changes in land use should be treated in the same manner as inventory change and added to the alternative output measures. It turns out that Jorgensonian user costs for land are frequently negative. The problems associated with negative user costs are discussed in the paper.

Natural Products Dereplication: Databases and Analytical Methods.

The development of efficient methods for dereplication has been critical in the re-emergence of the research in natural products as a source of drug leads. Current dereplication workflows rapidly identify already known bioactive secondary metabolites in the early stages of any drug discovery screening campaign based on natural extracts or enriched fractions. Two main factors have driven the evolution of natural products dereplication over the last decades. First, the availability of both commercial and public large databases of natural products containing the key annotations against which the biological and chemical data derived from the studied sample are searched for. Second, the considerable improvement achieved in analytical technologies (including instrumentation and software tools) employed to obtain robust and precise chemical information (particularly spectroscopic signatures) on the compounds present in the bioactive natural product samples. This chapter describes the main methods of dereplication, which rely on the combined use of large natural product databases and spectral libraries, alongside the information obtained from chromatographic, UV-Vis, MS, and NMR spectroscopic analyses of the samples of interest.

Targeting Leishmania infantum Mannosyl-oligosaccharide glucosidase with natural products: potential pH-dependent inhibition explored through computer-aided drug design.

Visceral Leishmaniasis (VL) is a serious public health issue, documented in more than ninety countries, where an estimated 500,000 new cases emerge each year. Regardless of novel methodologies, advancements, and experimental interventions, therapeutic limitations, and drug resistance are still challenging. For this reason, based on previous research, we screened natural products (NP) from Nuclei of Bioassays, Ecophysiology, and Biosynthesis of Natural Products Database (NuBBEDB), Mexican Compound Database of Natural Products (BIOFACQUIM), and Peruvian Natural Products Database (PeruNPDB) databases, in addition to structural analogs of Miglitol and Acarbose, which have been suggested as treatments for VL and have shown encouraging action against parasite's N-glycan biosynthesis. Using computer-aided drug design (CADD) approaches, the potential inhibitory effect of these NP candidates was evaluated by inhibiting the Mannosyl-oligosaccharide Glucosidase Protein (MOGS) from Leishmania infantum, an enzyme essential for the protein glycosylation process, at various pH to mimic the parasite's changing environment. Also, computational analysis was used to evaluate the Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) profile, while molecular dynamic simulations were used to gather information on the interactions between these ligands and the protein target. Our findings indicated that Ocotillone and Subsessiline have potential antileishmanial effects at pH 5 and 7, respectively, due to their high binding affinity to MOGS and interactions in the active center. Furthermore, these compounds were non-toxic and had the potential to be administered orally. This research indicates the promising anti-leishmanial activity of Ocotillone and Subsessiline, suggesting further validation through in vitro and in vivo experiments.

Identification of proinflammatory pathways and promising bioactive polyphenols for the treatment of sickle cell anemia by in silico study and network pharmacology

Sickle cell anemia (SCA) is an autosomal recessive Mendelian trait characterized by symptoms that include acute and chronic pain, chest syndrome, pulmonary hypertension, stroke, kidney disease, and vaso-occlusive crises (VOCs), all of which worsen with age; VOCs are the leading cause of hospitalization and premature death in SCA patients. Currently, despite the existence of treatments for SCA, the negative consequences of VOCs’ chronic inflammatory state demand the exploration of alternative methods of control. For this reason, the goal of this research was to find novel pathways and promising bioactive polyphenols for the treatment of SCA using a combination of network pharmacology and in silico approaches; due to polyphenols, they have shown widely reported anti-inflammatory properties. Initially, hub genes associated with inflammatory processes in SCA were identified by extracting differentially expressed genes (DEGs) from a publicly available GEO dataset (GSE53441), followed by their validation through system biology analysis, Polyphenols with anti-inflammatory activity were selected from natural product databases; finally, molecular docking and dynamics were performed with the polyphenols and the key protein derived from the selected hub genes. As a result, 10 genes associated with the Type I interferon (IFN–I) pathway in SCA were identified (MX1, FIT1, IFIT3, STAT1, ISG15, GBP1, OAS1, OAS2, OAS3, and RSAD); among them, STAT1 was selected as a central hub gene by regulating the expression of the rest. Docking and dynamics studies showed good binding energies among STAT1 and the fifteen polyphenolic extracted compounds, with quercetin, diosmetin, and fisetin showing the lowest binding energies. Identified flavonoids have been described in the past as compounds having anti-inflammatory and antioxidant features, as well as possible alternatives for SCA treatment.

Deciphering polymer degradation chemistry via integrating new database construction into suspect screening analysis.

Water-soluble synthetic polymers and their environmental degradation products are overlooked but important industrial pollutants in wastewater. However, the detection of degradation products is limited to bulk solution chemistry and molecular-level analysis remains unreachable. In this work, we assessed the feasibility of current suspect screening and nontarget workflow using liquid chromatography-high resolution mass spectrometry (LC-HRMS) to elucidate molecular level information about polyacrylamide (PAM) and its degraded products by free radicals. Radical chain scission of PAM (10 kDa) using heat-activated persulfate was conducted to simulate hydraulic fracturing conditions in the deep subsurface. We found that the current workflows in the commercial software generated predicted formulae with low accuracy, due to limited capability of peak picking and formula prediction for high mass and charge features. By modeling literature-reported degradation pathways, we constructed a degradation product database of over 463 000 unique formulae, which improved the accuracy of the predicted formula. For the matched features, the ratio of aldehyde/ketone terminating molecule abundance was found to increase over 24 h degradation time, suggesting increasing content of aldehydes by radical-induced oxidative chain scission of PAM. This is contradictory to previously proposed ratios of carbon-centered radical position on polymer backbone initiated by hydroxyl radicals. Using in silico fragmentation of MS1 features, we identified 11 structures with confidence levels 2b and 3 using their MS2 information. This is the first attempt to resolve complex polymer degradation chemistry using HRMS that can advance our ability to detect water-soluble polymer pollutants and their transformation products in environmental samples.

Comparing two Different RNA Production Databases show Similar Patterns of Age-Related Changes and Demonstrates how Ontogenesis Defines Aging

Comparing two Different RNA Production Databases show Similar Patterns of Age-Related Changes and Demonstrates how Ontogenesis Defines Aging

Structure-based virtual screening on a new open-source natural products database LOTUS to discover acetylcholinesterase ınhibitors

Structure-based virtual screening on a new open-source natural products database LOTUS to discover acetylcholinesterase ınhibitors

In silico Analysis of Natural Products from Brazilian Biodiversity in COVID-19 Treatment: NuBBE Database against SARS-CoV-2 Papain-Like Protease

Coronavirus disease (COVID-19) pandemic has infected 630 million people and led to 6.59 million deaths worldwide since its outbreak. To control COVID-19 advance, finding new molecules with potential to inhibit viral spread is pivotal. Papain-like protease (PLpro) is one of the most interesting targets of pharmacological inhibition since it is implicated not only in viral replication but also in modulation of host immune response. Natural products are of great interest to the pharmaceutical industry due to their diverse structure and biological activities. The NuBBEDB (Nuclei of Bioassays, Biosynthesis and Ecophysiology of Natural Products Database) is an excellent source of natural products (NPs) from the Brazilian flora. In this study, we performed virtual screening, molecular dynamics, and binding energy analyses of the NuBBEDB library to target severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) papain-like protease (PLpro), the virus’s protease essential for replication. Among the top-ranked molecules, the indole alkaloids raputindoles A, C, and D emerged as potential SARS-CoV-2 inhibitors, showing significant interactions with the pivotal Beta-Loop-2 (BL2) region, including the catalytic Y268 residue. Notably, raputindole D displayed enhanced stabilization of the BL2 region, while raputindole C exhibited superior overall stability. These in silico findings suggest that raputindoles, especially D, might offer therapeutic value against COVID-19, laying the groundwork for further experimental evaluations.

Integration of Technological Preparation of Production into Automated Design Systems

The concept of the development of an integrated system for the design of technological processes for the manufacture of mechanical engineering products is considered. The research relates to the field of automation of technological preparation of production in the development of the technological process of manufacturing a product (part, assembly unit). An algorithm for automated analysis of a three-dimensional product model (CAD model) made by the KIT system (KIT-computer information technology) is proposed to identify and formalize significant product parameters. As a discrete element of the part, a structural element is considered as the basis for choosing the manufacturing technology of the product as a whole. The general functional structure of the system being developed is described, which is necessary for the formation of the product manufacturing route taking into account the production process data structured in the product database. The practical result of the system when introduced into production is a reduction in the cycle of technological preparation for the release of a new product. The system allows you to design route-operational TP for all technological conversions of the enterprise. It is possible to design technologies for a group of parts. There are no restrictions on the size of the TP. The volume of the Database of Technological Design (BDTP) to date is more than 7000 technological processes, including existing production and discontinued products. The number of jobs on the enterprise network for the system is more than 150, the degree of coverage of the technological design system in the main production is 100 %.