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Facile conversion of CO 2 to commercially viable carbon feedstocks offer a unique way to adopt a net-zero carbon scenario. Synthetic CO 2 -reducing catalysts have rarely exhibited energy-efficient and selective CO 2 conversion. Here, the carbon monoxide dehydrogenase (CODH) enzyme blueprint is imitated by a molecular copper complex coordinated by redox-active ligands. This strategy has unveiled one of the rarest examples of synthetic molecular complex-driven reversible CO 2 reduction/CO oxidation catalysis under regulated conditions, a hallmark of natural enzymes. The inclusion of a proton-exchanging amine groups in the periphery of the copper complex provides the leeway to modulate the biases of catalysts toward CO 2 reduction and CO oxidation in organic and aqueous media. The detailed spectroelectrochemical analysis confirms the synchronous participation of copper and redox-active ligands along with the peripheral amines during this energy-efficient CO 2 reduction/CO oxidation . This finding can be vital in abating the carbon footprint-free in multiple industrial processes. An efficient CO 2 -to-CO conversion can provide a perfect leeway for transforming waste CO 2 into industrially viable CO. Here, the authors report a bio-inspired copper based synthetic catalyst that can convert CO 2 to CO with minimal energy penalty in both organic and aqueous media.

Significance Enzymes achieve rapid and reversible H ₂ oxidation catalysis by cooperative behavior between the active site and the protein scaffold. To better understand the role of the enzyme scaffold, we have attached amino acids (glycine, arginine, and arginine methyl ester) to an active functional mimic of hydrogenase to give [Formula]. The resulting complexes are fully reversible catalysts with the arginine complex exhibiting high activity for both H ₂ oxidation/production, functionality achieved by the addition of an outer coordination sphere. Hydrogenases interconvert H ₂ and protons at high rates and with high energy efficiencies, providing inspiration for the development of molecular catalysts. Studies designed to determine how the protein scaffold can influence a catalytically active site have led to the synthesis of amino acid derivatives of [Formula] complexes, [Formula] (CyAA). It is shown that these CyAA derivatives can catalyze fully reversible H ₂ production/oxidation at rates approaching those of hydrogenase enzymes. The reversibility is achieved in acidic aqueous solutions (pH = 0–6), 1 atm 25% H ₂/Ar, and elevated temperatures (tested from 298 to 348 K) for the glycine (CyGly), arginine (CyArg), and arginine methyl ester (CyArgOMe) derivatives. As expected for a reversible process, the catalytic activity is dependent upon H ₂ and proton concentrations. CyArg is significantly faster in both directions (∼300 s ⁻¹ H ₂ production and 20 s ⁻¹ H ₂ oxidation; pH = 1, 348 K, 1 atm 25% H ₂/Ar) than the other two derivatives. The slower turnover frequencies for CyArgOMe (35 s ⁻¹ production and 7 s ⁻¹ oxidation under the same conditions) compared with CyArg suggests an important role for the COOH group during catalysis. That CyArg is faster than CyGly (3 s ⁻¹ production and 4 s ⁻¹ oxidation) suggests that the additional structural features imparted by the guanidinium groups facilitate fast and reversible H ₂ addition/release. These observations demonstrate that outer coordination sphere amino acids work in synergy with the active site and can play an important role for synthetic molecular electrocatalysts, as has been observed for the protein scaffold of redox active enzymes.

A series of asymmetric Ru(II) complexes, comprising variable terpyridine and benzotriazole ligands, enables rapid (kobs ∼ 1368–2840 s−1) and energy-efficient (overpotential ∼ 460–570 mV) CO2-to-CO electrochemical conversion. The intricate electronic exchange between ligand and metal core leads to the formation of key one-electron reduced species for stepwise CO2 conversion, as revealed by spectroelectrochemical-UV–Vis and FTIR, EPR, and DFT studies.

Background: Atopic dermatitis (AD) is a chronic, relapsing inflammatory skin disease. Hanifin and Rajka's criteria is the most common diagnostic criteria used for the clinical diagnosis of this condition. However, many find that it is too exhaustive to be used in routine practice, and the specificity of many of the minor criteria poses challenges, particularly from Asian countries with type III, IV, and V skin. Aims and Objectives: The aim of the study is to evaluate the effectiveness of the minor features of the Hanifin and Rajka criteria for AD in comparison to the UK working party's diagnostic criteria in pediatric populations of India. Methodology: A hospital-based cross-sectional study of 100 patients in the pediatric age group (3 months-12 years) with AD was conducted based on history, clinical, and laboratory evaluation. An age-matched control group of 100 pediatric patients who did not have a personal or family history of atopic dermatitis was included after obtaining informed consent to find out the prevalence of minor criteria among the control group. Results: Mean of the number of minor clinical criteria found positive in our study population in the infantile and toddler (below 2 years) and childhood groups (2-12 years) was (4.72 ± 1.75) and (5.67 ± 1.78), respectively. Early-onset of disease was the most consistent feature among the minor criteria found in 83% of patients, followed by xerosis (71%), hyperlinearity of palm (56%), pityriasis alba (54%), Denny Morgan fold (52%), elevated serum IgE (47%), perifollicular accentuation (37%), and tendency toward cutaneous infections (37%). Conclusion: We found that though some of the minor criteria are highly sensitive and specific to the diagnosis of AD (xerosis, ichthyosis, palmar hyperlinearity, tendency of cutaneous infections, Dennie-Morgan infraorbital fold, pityriasis alba, and perifollicular accentuation), some other criteria were either very rare or nonspecific for AD. We suggest that many of the minor criteria of Hanifin and Rajka may not have much significance for Indian patients and a multicentric nationwide study with a larger patient pool is required to create a trimmed and improved version of Hanifin and Rajka criteria.

The accurate analysis of continuous-wave electron spin resonance (cw ESR) spectra of biological or organic free-radicals and paramagnetic metal complexes is key to understanding their structure–function relationships and electrochemical properties. The current methods of analysis based on simulations often fail to extract the spectral information accurately. In addition, such analyses are highly sensitive to spectral resolution and artifacts, users’ defined input parameters and spectral complexity. We introduce a simulation-independent spectral analysis approach that enables broader application of ESR. We use a wavelet packet transform-based method for extracting g values and hyperfine (A) constants directly from cw ESR spectra. We show that our method overcomes the challenges associated with simulation-based methods for analyzing poorly/partially resolved and unresolved spectra, which is common in most cases. The accuracy and consistency of the method are demonstrated on a series of experimental spectra of organic radicals and copper–nitrogen complexes. We showed that for a two-component system, the method identifies their individual spectral features even at a relative concentration of 5% for the minor component.

For the fulfilment of increasing global demand and associated challenges related to the supply of clean-and-safe water, PV has been considered as one of the most attractive and promising areas in desalinating salty-water of varied salinities. In pervaporative desalination, the sustainability, endurance, and structural features of membrane, along with operating parameters, play the dominant roles and impart paramount impact in governing the overall PV efficiency. Indeed, polymeric- and organic-membranes suffer from several drawbacks, including inferior structural stability and durability, whereas the fabrication of purely inorganic membranes is complicated and costly. Therefore, recent development on the high-performance and cost-friendly PV membrane is mostly concentrated on synthesizing composite- and NCP-membranes possessing the advantages of both organic- and inorganic-membranes. This review reflects the insights into the physicochemical properties and fabrication approaches of different classes of PV membranes, especially composite- and NCP-membranes. The mass transport mechanisms interrelated to the specialized structural features have been discussed. Additionally, the performance potential and application prospects of these membranes in a wide spectrum of desalination and wastewater treatment have been elaborated. Finally, the challenges and future perspectives have been identified in developing and scaling up different high-performance membranes suitable for broader commercial applications.

Sir The World Health Organization has defined the four main types of child abuse and maltreatment as physical abuse, sexual abuse, emotional abuse, and neglect. [2] To effectively address the heinous crimes of sexual abuse and sexual exploitation of children through less ambiguous and more stringent legal provisions, the Parliament of India passed the Protection of Children from Sexual Offences (POCSO) act, 2012. [4] POCSO act makes it mandatory for a doctor or other health care professionals to report sexual offenses against children.

The most energy-efficient electrocatalysts mediate forward and reverse reactions at high rates with minimal overpotential requirements. Such electrocatalytic reversibility is commonly observed for redox enzymes and is an attribute that we have sought to bestow on synthetic molecules to realize highly active and robust catalysts for applications in renewable energy. The recent development of the first synthetic molecular catalysts that reversibly mediate H 2  ⇌ 2 H +  + 2e − exploits an enzyme-inspired outer coordination sphere that works in concert with both first and second coordination spheres. In this Perspective, we discuss a series of molecular Ni catalysts for H 2 production and oxidation that exhibit electrochemical reversibility. Study of these catalysts allows us to identify important first, second and outer coordination sphere features necessary for efficient conversions of H 2 and provides direction for the rational design of electrocatalysts that operate on other small molecules. This Perspective describes how reversible catalysis — a hallmark of enzymes — can be reproduced in synthetic catalysts by rationally designing first and second coordination spheres, as well as amino acid-based outer coordination spheres. We describe this in the context of Ni prototypes for efficient H 2 oxidation and evolution.

Antibacterial peptides can be a potential game changer in the fight against antibiotic resistance. In order for these peptides to become successful antibiotic alternatives, it is essential that they possess high efficacy in addition to just being antibacterial. In this study, we have developed a two-level SVM-based binary classification approach to predict the antibacterial activity of a given peptide (model 1) and thereafter classify its antibacterial efficacy as high/low (model 2) with respect to minimum inhibitory concentration (MIC) values against Staphylococcus aureus, one of the most common pathogens. Based on charge and hydrophobicity of amino acids, we developed a sequence-based combined charge and hydrophobicity-guided triad (CHT) as a new method for obtaining features of any peptide. Model 1 with a combination of CHT and amino acid composition (AAC) as the feature representation method resulted in the highest accuracy of 96.7%. Model 2 with CHT as the feature representation method yielded the highest accuracy of 70.9%. Thus, CHT is found to be a potential feature representation method for classifying antibacterial peptides based on both activity and efficacy. Furthermore, we have also used an explainable machine learning algorithm to extract various insights from these models. These insights are found to be in excellent agreement with experimental findings reported in the literature, thus enhancing the dependability of the proposed models.

Long-chain (C8–C24 fatty acids) carbon containing non-edible vegetable oils have a significant potential for biodiesel production as a sustainable alternative to fossil-derived diesel. Methanol-based transesterification is a conventional process to produce biodiesel starting from non-edible vegetable oils. This study investigates dimethyl carbonate (DMC) as an alternate to methanol for biodiesel production via the transesterification process with Karanja oil as the feedstock. Aspen HYSYS is used to perform simulations of both methanol and DMC-based processes. Based on the process simulation results, technoeconomic feasibility for each of these processes is carried out using net present value (NPV) as the metric. Results show that based on the current market prices of feedstocks and products, both of these processes yield negative NPV, suggesting that these processes are not profitable at this point. However, the NPV of the DMC process is always higher as compared to the methanol process even under fluctuations of different price components. The break-even analyses also suggest that the minimum selling price of biodiesel as obtained from the DMC process ($1.48/kg) is significantly lower than the methanol process ($2.23/kg). Thus, the DMC-based transesterification process shows a promising future for biodiesel production.