Total Energy Values Research Articles

A Design Scenario Approach for Choosing Protection Works against Rockfall Phenomena

Proximity remote sensing techniques, both land- and drone-based, allow for a significant improvement of the quality and quantity of raw data employed in the analysis of rockfall phenomena. In particular, the large amount of data these techniques can provide allows for the use of probabilistic approaches to rock mass characterization, with particular reference to block volume and shape definition. These, in return, are key parameters required for a proper rockfall hazard assessment and the optimization of countermeasures design. This study aims at providing a sort of guide, starting from the data gathering phase to the processing, up to the implementation of the outputs in a probabilistic-based scenario, which is able to associate a probability of not being exceeded with total kinetic energy values. By doing so, we were able to introduce a new approach for the choice of design parameters and the evaluation of the effectiveness of mitigation techniques. For this purpose, a suitable case study located in Varaita Valley (Cuneo, Italy) has been selected. The area has been surveyed, and a model of the slope and a digital model of the rock faces have been defined. The results show that a 6.5 m3 block has a probability of not being exceeded of 75%; subsequent simulations show that the level of kinetic energy involved in such a rockfall is extremely high. Some mitigation techniques are discussed.

Mechanically separated meat prepared with edible tilapia filleting waste from a public fish market

This study aimed to produce mechanically separated meat (MSM) from tilapia obtained at the Teresina fish market in the state of Piauí, Brazil. Waste production and disposal and yields were estimated, and physico-chemical and microbiological MSM qualities were determined. A questionnaire was applied to the fish market sellers, followed by tilapia carcass sampling for MSM production and assessments concerning yields, microbiological (Escherichia coli and Staphylococcus coagulase positive counts and the detection of Salmonella spp.) and physicochemical (water activity, pH, reaction to hydrogen sulfide and ammonia) quality and proximate composition (moisture, ash, proteins, lipids, carbohydrates and total energy value). The questionnaire results indicated that tilapia is highly in demand and thats processing leads to significant waste. The yield analysis indicated that tilapia MSM presents adequate residual meat extraction rates from tilapia carcasses. All microbiological analyses were in compliance with Brazilian standards. Physicochemical results were as follows: protein (14.9 to 16.1%), lipids (16.6 to 22.1%), ash (1.3 to 2.8%), moisture (60.6 to 64 .1%), carbohydrates (0.6 to 1.5%) and calories (216.5 to 263.1 kcal 100-1). It is, therefore, clear that MSM constitutes a safe and nutritious foodstudd and comprises a viable alternative for the development of co-products.

Low Allergenicity in Processed Wheat Flour Products Using Tannins from Agri-Food Wastes.

The present study aimed to investigate the effect of the addition of tannins from unutilized resources on wheat allergen reduction, antioxidant properties, and quality by substituting 3%, 5%, and 10% of the flour with chestnut inner skin (CIS) and young persimmon fruit (YPF) powders to produce cookies. The enzyme-linked immunosorbent assay and Western blotting showed significantly lower wheat allergen content in CIS- or YPF-substituted cookies than in control cookies, and this effect was pronounced for CIS-substituted cookies. In addition, the tannin content and antioxidant properties of the CIS- or YPF-substituted cookies were markedly higher than those of the control cookies. Quality analysis of the CIS- and YPF-substituted cookies showed that the specific volume and spread factor, which are quality indicators for cookies, were slightly lower in the CIS- and YPF-substituted cookies than in the control cookies. Compared to the control, CIS substitution did not affect the breaking stress and total energy values of the cookies; however, YPF substitution at 10% increased these values. Color was also affected by the addition of CIS and YPF. The results suggest that the addition of CIS and YPF can reduce wheat allergens in cookies and improve tannin content and antioxidant properties.

A computational analysis reveals eight novel high-risk single nucleotide variants of human tumor suppressor LHPP gene

BackgroundLHPP is a tumor suppressor protein associated with various malignancies like liver, oral, pharyngeal, bladder, cervical, and gastric cancers through controlling various pathways. Several single nucleotide variants have been reported to cause cancers. The main objectives of our study were to investigate the impact of the deleterious non-synonymous single nucleotide variants on structure and functions of the LHPP protein.ResultsWe used nine computational tools (SNAP2, PROVEAN, POLYPHEN 2, PREDICT SNP, MAPP, PhD-SNP, SIFT, PANTHER, and PMUT) to find out the deleterious SNPs. These nine computational algorithms predicted 34 nsSNPs to be deleterious as a result of their computational analysis. Using ConSurf, I-Mutant, SDM, MUpro, and Mutpred, we emphasized more how those harmful nsSNPs negatively affect the structure and function of the LHPP protein. Furthermore, we predicted the mutant protein structures and assessed the total energy value deviation in comparison with LHPP original structure and also calculated RMSD values and TM scores. By comparing the result from all these computational approaches, we shortlisted a total eight novel nsSNPs (D214G, D219N, Q224P, L231P, G236W, R234C, R234P, and V233G) that impose high risks to the structure and functions of LHPP protein. To analyze the mutant protein’s behavior in physiological condition, we performed 50 ns molecular dynamic simulation using WebGro online tool and found that the mutants values vary from the wild type in terms of RMSD, RMSF, Rg, SASA, and H-bond numbers. Prognostic significance analysis by Kaplan–Meier plotter showed that abnormal regulation of LHPP can also serve as a prognostic marker for the patient with breast, ovarian, and gastric cancers. Additionally, ligand binding sites analysis revealed the presence of D214G and D219N mutants in the binding site one which means these two nsSNPs can disturb the binding capacity of the LHPP protein. Protein–protein interaction analysis revealed LHPP proteins’ interactions with PPA1, ATP12A, ATP4A, ATP4B, ATP5F1, ATP5J, PPA2, ATP6V0A4, ATP6V0A2, and MT-ATP8 with different degree of connectivity.ConclusionThese results demonstrate a computational understanding of the harmful effect of nsSNPs in LHPP, which may be useful for molecular approaches.

Dry cured low-fat rabbit sausage: A much healthier disruptive food that enhances rabbit meat consumption

The main objective of this research was to develop a fuet from rabbit meat with reduced fat and salt content to encourage rabbit consumption and to find out consumer preference for this innovative food compared to retail fuet. Two products were designed: F5, containing fat and F4, where fatty tissue was substituted by konjac gum. In both, salt was partially substituted by KCl. These products, in comparison to commercial ones (pork, chicken and turkey), showed a reduction of at least 40% in the total energy value while protein raised on average 57.81% because of the lower fat content of rabbit and konjac gum use. In addition, there was a decrease in the salt content of approximately 19.50%. The above represents a huge competitive advantage for these new products from a nutritional point of view. The rabbit fuets were characterised by a spicy taste, slightly sour smell, and succulence, lower than in commercial fuets. It could be concluded that the rabbit fuet had a higher protein and lower fat and salt content than commercial fuets. However, they were less juicy and less succulent and therefore consumers preferred the commercial ones. The use of konjac gum does not seem to have any effect on this type of cured product.

Structural, Elastic and Mechanical Properties of Cubic Perovskite Materials

In this manuscript, theoretical work has been done on series of cubic perovskites RbVF3, RbMnF3, RbFeF3, RbCoF3, RbNiF3, RbCuF3, and RbZnF3. The main focus is on to compute structural, elastic and mechanical properties of cubic materials. All subjected computational results are collected by using Linearized Augmented Plane Wave (FP-LAPW) method using Density Function Theory (DFT). The calculated structural parameters including initial geometry optimization, energy minimization calculations, and total energy values reasonably agree with the previous work. The elastic properties contain C11 (for length), C12 (for volume) and C44 (for shape). These constants are used for calculations of different parameters to discuss mechanical properties. The results show that series of RbMF3 (V, Mn, Fe, Co, Ni, Cu and Zn) contains metallic bonding and anisotropic behavior. The temperature increases from RbVF3 to RbZnF3.These materials are ductile by nature. However, among all materials, RbZnF3 is the hardest material and also contains highest melting temperature. Hence by calculating these useful elasto-mechanical results they can be applicable in various devices for technological benefits so the current investigation signifies that these calculations provide a baseline for new researchers to establish further work.

Flow structure and dynamics behind cylinder arrays at Reynolds number ∼100

The flow behind nine different arrays of cylinders is experimentally investigated via Particle Image Velocimetry (PIV) at a Reynolds number of Re ∼100 based on the diameter of the cylinders. Each array consists of a column of four cylinders in front and three in the rear. The horizontal distance between the two columns and the vertical distance between the cylinders within each column are varied for H/D=[2,4,8] and V/D=[2,4,6], resulting in nine different arrays denoted as mVnH, where m corresponds to V/D and n stands for H/D. The PIV measurements are conducted for 15 s at 200 Hz frequency, corresponding to 39 to 360 vortex shedding events for the wakes in this study. Then, proper orthogonal decomposition is applied to the velocity fields to analyze the flow dynamics. All arrays show unsteady flow, and based on their flow structures, they are classified in to three main categories of single bluff body (SBB), transitional (TR), and co-shedding (CS) flow. SBB characteristics can be seen for 2V2H and 2V4H arrays, but the latter has more steady vortex shedding as the H/D increases from 2 to 4. Then, 2V8H and 4V2H have an asymmetric flow with several vortex streets and act as an intermediary stage in the shift from SBB to CS flow structure when the distances are increased. The highest total kinetic energy values and widest probability density functions of the velocity components are observed for this group. The five remaining arrays in the CS group have symmetric flow, with three or five vortex streets present behind. However, based on the distances, the frequency and phase synchronization of the vortex streets change considerably, which might have an important effect on, for example, the heat transfer or the structural load of the cylinders.

First principles insight of silicene-ZnS-silicene trilayer heterostructure

Using Density Functional Theory (DFT), 2D hexagonal silicene-ZnS-silicene trilayer heterostructure was studied with van der Waals correction as implemented in Grimme’s method. Small lattice mismatch of about 0.77% only between silicene and ZnS monolayer suggest ease in formation of sandwiched heterostructure. The negative value of total energy at 298 K from MD simulation confirms its ground state stability. Unlike monolayer silicene, our trilayer heterostructure exhibits a direct band gap of 0.63 eV in its equilibrium state. Calculated elastic moduli predict that Si-ZnS-Si has an enhanced ability to resist tensile and shear deformation than the pristine silicene and ZnS monolayer. Due to strong van der Waal’s interaction between the layers, Si-ZnS-Si has much lower thermal coefficient of linear expansion and therefore is more stable against any thermally induced deformation. When a transverse external electric field is applied, we observe direct-to-indirect band gap transition. On increasing the electric field further, the heterostructure remains indirect band gap semiconductor until it abruptly transforms to metallic nature at 1.0 V Å−1. Theoretical prediction of heterostructure property presented in this work may provide valuable data for developing future nanoelectronic devices.

Using the method of calculating the total molar energy of cohesion to choose the most effective plasticizer

It is known that products made of polar, crystallized, and high-strength polymers (polyamides, polyesters, cellulose triacetate, polyvinyl chloride, etc.) lose their initial properties that reduce reliability and durability in the process of operation and even during long-term storage due to the increase in internal stresses in them caused by crystallization processes over time. To reduce the impact of such processes on the properties of polymer products, special substances are introduced into their composition, plasticizers, the selection of which is usually carried out empirically, which is not always successful. We proposed in this study to use the ratio of the calculated total molar volumetric energy of cohesion of the compound (the cumulative interaction of interatomic and intermolecular forces in the composition of the compound) to its molecular weight as the specific mass total energy of cohesion, which can be compared with a similar indicator for a plasticizing polymer. The use of such an approach makes it possible to purposefully, even before experimental verification, evaluate the suitability of using this or that compound, oligomer, or polymer as a plasticizer (or modifier), or develop a molecular structure of a new, necessary compound with the inclusion of certain groups in its composition for the purpose of further use as a plasticizer or modifier. In addition, there is an opportunity to monitor the influence of individual structural components of a new compound, oligomer or polymer, its molecular weight, side substituents and their nature on the value of the specific mass total energy of cohesion, as well as to reduce the time for performing research works in this direction and expenses for their implementation.

Estimation of feeding strategies of spotted seals (Phoca largha) migrating to three regions in Hokkaido, Japan

AbstractTo understand the current feeding habits of spotted seals, this study estimates feeding strategies based on region, season, growth stage, and sex through the results of stomach content analyses, and compares its findings with feeding habits of the past. As a result of permutational multivariate analysis of variance (PERMANOVA), region, season, growth stage, and sex were detected as significant. Non‐metric multidimensional scaling (nMDS), hierarchical cluster analysis, and the growth stages were categorized into age classes: Age 0 to age 4 years were classified as young, and age 5 and older were classified as adult. For the seasons, November and December were classified as winter, and February to May was classified as spring. And clustering with flexible mixture modeling, samples were divided into eight feeding strategies. In Rebun, the feeding strategy consisting of Octopodidae species showed a high total energy value and appeared at a high occurrence rate for both young and adult. In Saroma, Osmeridae species in winter and Clupeidae species in spring showed a high proportion. Both Osmeridae and Clupeidae species showed a high proportion in both seasons, all growth stages, and both sexes. In Rausu, adult was particularly dominant in Alaska pollock (Gadus chalcogramma) in spring, while young appeared at a high rate in Ammodytidae species. The present study has shown that seals have become particularly dependent on fish in all layers of the marine environment. In addition to drastic changes in their environment, the increase in the number of individuals of a competing species that is Steller sea lions in Rebun, and a decrease in fishery resources have made it impossible for spotted seals to take advantage of their high‐energy feeding strategy mainly composed of Alaska pollock both Rebun and Rausu. As a result, regional differences in feeding strategies for both Rebun and Rausu have become more clearly differentiated than in the past, and the seals have flexibly changed their feeding strategies to accommodate the availability of prey species in their particular region. This study has succeeded in accurately classifying the feeding strategies of spotted seals in three disparate regions of Hokkaido and has revealed significant temporal and regional differences.

Possibility Assessment of Using Dihydroquercetin and Pectin in the Oil Pastes Composition to Increase Their Nutritional Value

The fats proportion in the diet of a modern person should not exceed 30 % of the total energy value of the diet. Butter paste is a product of buttermaking with a fat content of 39 to 49 %. The study aims at evaluating the possibility of dehydroquercetin and pectin use in the butter pastes composition to increase their nutritional value. The researchers devel oped butterpaste composition with dihydroquercetin “Lavitol” and pectin. There are the organoleptic, physico-chemical and microbiological parameters of the butter paste with pectin and dihydroquercetin – the paste has a dense, plastic, homogeneous consistency and a pronounced creamy taste. The maximum value of the thermal stability coefficient (0.93) was in samples with a dosage of 1.5 % pectin. The thermal stability coefficients of the control sample and the sample with dihydroquercetin were 21.1 and 3.88 % lower than in the experimental sample with dihydroquercetin and pectin. The minimum ther mal stability coefficient was in samples without pectin (0.73). The mass fraction of fat in the butter paste was 44 %. The authors revealed an increase in thermal stability during the dihydroquercetin introduction, a decrease in the milk plasma acidity and the number of mesophilic aerobic and facultative anaerobic microorganisms in butter paste samples with dihydroquercetin by 29.5 % on the 1st day and by 38.7 % on the 10th day of storage. A man developed butter paste formulation with pectin and dihydroquercetin. The butter paste production according to this recipe is possible in the conditions of a dairy processing enterprise of any capacity, with organized butter manufacture. The product targets the systematic use by the population of all age groups.

Toward New Value-Added Products Made from Anaerobic Digestate: Part 1—Study on the Effect of Moisture Content on the Densification of Solid Digestate

Anaerobic digestion (AD) is widely used for the sustainable treatment of biological wastes and the production of biogas. Its byproduct, digestate, is a valuable organic waste and needs appropriate management, which is one of the major concerns with a negative impact on the efficiency of biogas installations. One approach to extend the utilization of digestate as well as improve its handling and storage characteristics is compaction into pellets. This study aimed to evaluate the behavior of digestate during cyclic loading and unloading in a closed matrix. The findings presented here may provide insights into the mechanisms of pellet formation for optimizing the production of pellets and improving their sustainable management. The study can be considered novel as it applied cyclic loading, for the first time, in view of densification modeling and pelleting prediction. A Zwick universal machine was used in the experiments. The moisture content of digestate was found to be 10–22%. Samples were loaded with a constant amplitude of 20 kN for 10 cycles. The distribution of energy inputs, including the total energy, energy of permanent deformations, and energy lost to elastic ones, was thoroughly evaluated. A decrease in the total loading energy was observed in the first cycle, in cycles 2–10, and after all 10 applied cycles due to the rise in the moisture content of digestate. Similar relations were also found for the nonrecoverable energy part. In subsequent cycles of loading/unloading, the values of total energy and permanent deformation energy fell asymptotically. One of the most noteworthy findings of the study was that the absolute values of elastic deformation energy were consistent across all the cycles and moisture levels. However, it was noted that the percentage of energy dissipated to elastic deformation in all cycles significantly increased as the moisture content increased. Loading, which contributed to elastic deformations, was identified as the key factor causing an increase in cumulative energy inputs, and the majority of the energy expended was dissipated. Dissipated energy was the only component that permanently altered the total energy required for compaction. Another important finding, which resulted from the analysis of successive courses of loading and unloading curves, was that the shape of the areas enclosed between the loading/unloading curves was significantly influenced by the moisture content of the digestate.

Hellmann–Feynman theorem and internal pressure for atoms, molecules and plasmas under pressure

Since the beginning of the twentieth century, confinement of atoms, molecules and plasma inside impenetrable sharp (hard) and smooth (soft) cavities has been studied with utmost interest. Physically, such situations introduce the trapping of a quantum system under high pressure. The internal pressure () of the system under multi-megabar external pressure has not yet been explored. Also, there is a lack of Hellmann–Feynman theorem (HFT) in such a scenario, which is essential to derive a concrete analytical expression of under stressed condition. Here using a scaling concept we provide a general HFT in terms of expectation values of total energy, potential and kinetic energy of a given confined system. A change in boundary condition (from smooth to sharp and vice versa) does not affect this. Applying this proposed HFT, a closed-form expression of and has been obtained for confined and shell-confined quantum systems. Based on this , several virial-like equations are also modeled. This HFT and are demonstrated for one- and many-electron atoms, plasmas and molecules using both analytical and numerical methods. Their applicability in several other confined systems is discussed from simple arguments.

Theoretical study of structural stability and electronic properties of Sr2MnSbO6 perovskite

Structural and electronic properties of the Sr2MnSbO6 perovskite in cubic (Fm-3m) and tetragonal (I4m and P/4mnc) crystallographic phases have been determined using the Full Potential Linearized. Augmented Plane Waves (FP-LAPW) method, in the framework of the Density Functional Theory (DFT). The exchange and correlation effects were treated using the Generalized Gradient. Approximation plus the Hubbard term (GGA+U) approach, in order to describe the strong on-site Coulomb repulsion among the localized d-Mn electrons. The structural stability was determined by fitting of the total energy values to the Murnaghan equation of state. The values for the structural parameters are in good agreement with experimental results reported in the literature. The study of the electronic properties carried out through the graphical presentation of the densities of states for the two spin polarizations shows that the compound presents half-metallic behavior.

Energy-efficient clustering protocol for underwater wireless sensor networks using optimized glowworm swarm optimization

In the past few decades, cutting-edge information and communication technology has been used in several ways to keep an eye on the marine environment. Underwater wireless sensor networks (UWSNs) can measure the amount of water and soil conditions, such as soil salinity, moisture, and movements, to predict landslides. UWSNs are made up of many wireless underwater sensor nodes (WSNs) that are spread out across the thalassic environment. These networks have several uses, including data collection, navigation, resource analysis, surveillance, disaster prediction, etc. Nowadays, energy efficiency becomes a complex issue to handle in the design of the UWSN due to the limited battery capacity and the challenges associated with changing or charging the integrated batteries. According to previous research, clustering and routing have already been effective methods of improving energy efficiency in the UWSN, as unreplaceable batteries and long-distance communication delays are particularly vulnerable. As a result, one of the UWSN’s critical issues is determining how to extend the network’s lifespan while balancing its energy consumption and shortening transmission distances. In UWSN clustering, the most important considerations are acquiring a suitable count of clusters, constituting the clusters, and picking the most satisfactory cluster head (CH) for each cluster. Based on several factors, such as residuary energy, total energy consumption, and other considerations, our proposed approach picks CHs and arranges them into clusters. Also, the proposed SS-GSO method constructs a fitness function by including various sources of information, like total energy, residual energy, and luciferin value. Several simulation runs were executed to test how much better the SS-GSO approach worked. The comparison results showed that while evaluating clustering time, our proposed SS-GSO technique performs 22.91%, 50.03%, 42.42%, 58.06% better, in case of Total energy consumption 27.02%,14%,33.76%,41.97% more energy efficient, in Cluster lifetime 9.2%,19.88%,35.91%,40.54% less and in Packet delivery rate 8.29%,14.05%,17.67%,23.97% better as compared with other heuristic techniques, such as ACO, GWO, MFO and LEACH.

Development of novel heat-treated sausage with Pleurotus ostreatus: Low energy, enhanced bioactivity, reduced amount of meat and fat.

The use of Pleurotus ostreatus to reduce calories and increase bioactivity in processed meat products is an increasingly common practice. In this study, a novel sausage containing P. ostreatus was developed based parameters like protein, antioxidants, total phenolic content, cohesiveness, energy, fat, ΔE, hardness, and gumminess values using a D-optimal mixture design. The results showed that over 20% of P. ostreatus could be used in sausage production. Moreover, it was concluded that the optimized sausages contain less fat (33.05%) and meat (18.6%) and therefore have a lower calorie value (19.03%). In addition, P. ostreatus added to the sausage formulation decreased the use of animal raw materials, increased the bioactive properties of the sausages, and did not cause a significant change in the amino acid profile.

Исследование качества протеинового батончика для спортивного питания с рыбными белковыми добавками

The quality of a new protein bar for sports nutrition, enriched with fish protein supplements, obtained by hydrolysis of fish scales, was investigated. The objects of the study were two types of protein supplements and the finished product. The paper explores the main indicators of the bar quality. The mass fraction of moisture, fat, and ash was determined according to GOST 5900-2014, GOST 31902-2012 and GOST 5901-2014, the amino acid composition was determined by ion-exchange chromatography, and the mineral composition was determined by atomic absorption spectrometry. The biological value of the additives’ protein and the finished product was determined by the calculation method, structural and mechanical characteristics – using a Brookfield CT3 texture analyzer, organoleptic indicators – on a 100-point scale, microbiological indicators – by standard methods. The peptide-protein and protein-mineral supplements contained 98.8% and 54.1% protein, respectively. The second supplement contained calcium and phosphorus, respectively, 22% and 12%. The amino acid composition of the bar showed the presence of all essential amino acids and glycine, proline, alanine, which are important for the athletes. The mass fraction of protein in the finished bar was 23.5%, which is adequate to 24% of its total energy value and corresponds to high-protein sports nutrition products according to GOST 34006-2016. It has been proven that a bar weighing 60 g is functional in terms of the content of calcium and phosphorus (satisfaction with the daily norm by 44% and 31.4%, respectively), vitamin E and dietary fiber (satisfaction by 22.4% and 58%). The organoleptic analysis revealed its positive perception in all respects and the absence of a fishy aftertaste; the total scoring of the product was 85.75 points. Rational values of rheological parameters were established: limiting shear stress 20–25 kPa, adhesion 200–220 mJ, penetration number 4.7–5.2 mm, elastic modulus 0.08–0.1. According to the results of microbiological studies, the shelf life of protein bars was 28 days.

Evaluation of nutritional composition of flour residue of mangaba processing

Abstract Among several fruits, mangaba (Hancornia speciosa Gomes), it aroused the interest of producers and consumers due to its attractive sensory characteristics and health beneficial properties (high nutritional value and presence of bioactive substances), thus, this work evaluates the nutritional factors of the flour residue of mangaba processing that is despised by the food industry, and the influence of temperature on its production. The mangaba processing residue was splited in two main groups: in natura sample (control), and other for preparation of flour that was dried at 50 °C and divided into two other groups: treatment A (flour with roasts at 110 °C and 130 °C) and treatment B (flour from drying at 50 °C). The nutritional characteristics of flours were analyzed considering the chemical parameters: pH, titratable total acidity and soluble solids, in addition to the determination of moisture content, total lipids, total dietary fiber and ash, total energy value, antioxidant activity, phytochemical screening, quantification of phenolic compounds and flavonoids, as well as technological functional properties (water absorption index (WAI), water solubility index (WSI), milk absorption index (MAI) and milk solubility index (MSI) and oil absorption index (OAI). The results showed that the bioactive compounds present in the extracts do not have significant properties of acting as free radical kidnappers. The heat treatment, performed in the flour of mangaba processing residues, influenced the nutritional factors and properties of absorption and solubility, which showed statistical differences. These results show that the flour is a viable alternative for the energy enrichment of diets, contributing to the development of new products, the reduction of the disposal of these residues and consequently to the minimization of the environmental impact.

Reactivity of azido terpyridine Pd(ii) and Pt(ii) complexes towards 4,4,4-trifluoro-2-butynoic acid: structural insight into the triazolato coordination mode.

The mono- and binuclear azido terpyridine square-planar complexes of ionic formulas, [Pd2(N3)2L]2+ and [Pt(N3)L]+ (L = 1,4-bis(2,2':6',2''-terpyridin-4'yl)benzene), underwent the catalyst-free [3 + 2] cycloaddition coupling with 4,4,4-trifluoro-2-butynoic acid at ambient temperature affording the corresponding triazolate complexes. A mixture of triazolate isomers was generated by these inorganic click reactions. An increase in the solubility of the compounds was achieved by replacing the azido ligand with a triazolato ligand. By calculating the vibrational modes and comparing the total electronic and zero-point energy values, the local minimum structures of the complexes and the nature of the predominant triazolate isomer were verified. The theoretical work was complemented with natural bond analysis to get an insight into the natural charge and electronic arrangement of the metal ion, the hybridization of M-L bonds and strength of M-N bonds.

Molecular docking and dynamic simulation studies of terpenoid compounds against phosphatidylinositol-specific phospholipase C from Listeria monocytogenes

Listeriosis has emerged to be one of the life-threatening foodborne diseases worldwide, especially for immunocompromised individuals. The aim of this study was to develop a potential anti-bacterial drug with plant phytocompounds against phosphatidylinositol-specific phospholipase C from Listeria monocytogenes. A series of forty terpenoid compounds were selected based on Lipinski's rule of 5 and were subjected to molecular docking and dynamic simulation studies. From the results, Vouacapan was identified to be the promising compound out of the forty terpenoid compounds as it exhibited a good docking score of −7.7 kcal/mol and better stability with the protein in 100ns MD trajectory. Using MM/GBSA method, a total binding free energy value of −14.25 kcal/mol was observed for the Vouacapan-protein complex. The study offers a molecular level understanding of interactions of the selected compounds against the virulent protein.