Synthesis, characterization, and computational study of copper bipyridine complex [Cu (C18H24N2) (NO3)2] to explore its functional properties

In the present study, copper (II) complex of 4, 4′-di-tert-butyl-2,2′-bipyridine [Cu (C18H24N2) (NO3)2], 1 is investigated through its synthesis and characterization using elemental analysis technique, infra-red spectroscopy, and single-crystal analysis. The compound 1 crystallizes in orthorhombic space group P212121. The copper atom in the mononuclear complex is hexa coordinated through two nitrogen and four oxygen atoms from bipyridine ligand and nitrate ligands. The thermal analysis depicts the stability of the entitled compound up to 170 °C, and the decomposition takes place in different steps between 170 and 1000 °C. Furthermore, quantum chemical techniques are used to study optoelectronic, nonlinear optical, and therapeutic bioactivity. The values of isotropic and anisotropic linear polarizabilities of compound 1 are calculated as 41.65 × 10−24 and 23.02 × 10−24 esu, respectively. Likewise, the static hyperpolarizability is calculated as 47.92 × 10−36 esu using M06 functional compared with para-nitroaniline (p-NA) and found several times larger than p-NA. Furthermore, the antiviral potential of compound 1 is studied using molecular docking technique where intermolecular interactions are checked between the entitled compound and two crucial proteins of SARS-CoV-2 (COVID-19). Our investigation indicated that compound 1 interacts more vigorously to spike protein than main protease (MPro) due to its better binding energy of −9.60 kcal/mol compared with −9.10 kcal/mol of MPro. Our current study anticipated that the above-entitled coordination complexes could be potential candidates for optoelectronic properties and their biological activity.

A Comparison of Surface and Total Deltamethrin Levels of Insecticide-Treated Nets and Estimation of the Effective Insecticidal Lifetime

The ability to anticipate the useful lifetime of an insecticide-treated mosquito net (ITN) would provide a proactive approach for planning net distribution programs. Therefore, we used an exponential decay model of deltamethrin depletion to predict the effective insecticidal lifetime of PermaNet® 2.0 nets used in the Lao PDR. Residual deltamethrin was measured using two nondestructive analytical field methods; X-ray fluorescence (total levels) and a colorimetric field test (surface levels) at 12 and 24 months postdistribution. The model assumes that the 12-month depletion rate can be used to predict future levels. The median total and surface deltamethrin levels for the Lao nets at 12 months were 31.2 and 0.0743 mg/m2, respectively. By defining a failed net as having total deltamethrin levels of less than 15 mg/m2 or a surface level less than 0.0028 mg/m2, it was predicted that 50% of the group of nets will fail at about 27 months after distribution. Insecticide-treated bednets (ITNs) are recognized as important tools for reducing malaria transmission in malaria-endemic regions.1–3 The effectiveness of ITNs at reducing malaria transmission relies on their ability to act as chemical as well as physical barriers. Over time, the accumulation of holes, rips, and tears as well as depletion of insecticide potency, reduces the efficacy of ITNs. Although the accumulation of holes results in decreased personal protection, the presence of remaining insecticide still has the potential to reduce malaria.4 It has been suggested by mathematical models that 94% of transmission can be prevented if 80% of the population continues to use these nets.4 Thus, monitoring insecticide levels along with physical integrity are important in recognizing when an ITN is no longer effective. Although damage to the nets can be visually ascertained, monitoring insecticidal potency is often assessed by using mosquito bioassays or chemical techniques. Mosquito bioassays, such as the WHO Cone Test, are the “Gold Standard” for assessing ITNs. Although mosquito bioassays are important elements in evaluating net efficacy, it is difficult to compare net performance across geographical regions where mosquito behavior and insecticide resistance are quite variable. Therefore, this report focuses on measuring surface and total residual insecticide levels by chemical means as a practical way to monitor and predict net longevity. The chemical techniques used to measure insecticide levels usually result in the partial destruction of an ITN. Spectroscopic methods such as X-ray fluorescence (XRF)5,6 and surface level measurements such as the colorimetric field test for cyanopyrethroids (CFT)7 provide alternative insecticide analysis techniques that are nondestructive to the net, thus allowing the same net to be monitored for insecticide levels over time. The XRF method measures the total (TL) amount of insecticide per area and the CFT measures available insecticide on the net surface (SL) via an abrasion technique using filter paper. Deltamethrin adhered to the filter paper is measured using a colorimetric cyanopyrethroid analysis method.7 The deltamethrin molecule contains both cyano and bromine groups, thus allowing it to be detected by the CFT and XRF, respectively.5,7 In this report, we describe the use of both XRF and CFT methods were on the same net after 12 and 24 months of use. The objectives of this report are to apply an exponential decay model for predicting the effective longevity of ITNs based on TL and SL deltamethrin measured after 12 months of use. The model is based on an assumption that by 12 months, factors contributing to insecticidal loss, such as washing and storage habits have become routinely established, thereby resulting in a depletion rate constant, from which future levels can be predicted.

Covalently Bonded Fullerene Nano-Aggregates (C60)n: Digitalizing Their Energy–Topology–Symmetry

Fullerene dimers and oligomers are attractive molecular objects with an intermediate position between the molecules and nanostructures. Due to the size, computationally assessing their structures and molecular properties is challenging, as it currently requires high-cost quantum chemical techniques. In this work, we have jointly studied energies, topological (Wiener indices and roundness), and information theoretic (information entropy) descriptors, and have obtained regularities in triad ‘energy–topology–symmetry’. We have found that the topological indices are convenient to indicating the most and least reactive atoms of the fullerene dimer structures, whereas information entropy is more suitable to evaluate odd–even effects on the symmetry of (C60)n. Quantum chemically assessed stabilities of selected C120 structures, as well as linear and zigzag (C60)n, are discussed.

Fungal Growth and Mycotoxins Production: Types, Toxicities, Control Strategies, and Detoxification

Fungal growth and the production of mycotoxins are influenced by several factors. Environmental conditions such as temperature, water activity, and humidity affect mycotoxin production and fungal growth. Other factors such as pH, fungal strain, and substrate also play roles. Common mycotoxins include aflatoxins, fumonisins, trichothecenes, sterigmatocystin (STC), citrinin, ergot alkaloids, ochratoxins, zearalenones (ZEAs), patulin, deoxynivalenol (DON), Alternaria toxins, tremorgenic mycotoxins, fusarins, cyclochlorotine, sporidesmin, 3-nitropropionic acid, etc. These toxins cause many health conditions in animals and humans, including death. A comprehensive approach starting from the field before planting, continuing throughout the entire food chain is required to control mycotoxin contamination. Good practices, such as proper field practices before and after planting, good harvest practices and postharvest handling, and proper drying and storage measures, help reduce mycotoxin contamination. Several physical, biological, and chemical techniques have been applied to help reduce/eliminate mycotoxin contamination. Food processing also play slight role in mycotoxins removal.

Geo-Chemical Techniques for Earthquake Forecasting in Nigeria

Regardless of the doubt caused by some rounds on the impossibility of earthquake forecast, more and more countries, even at the highest governmental levels, realize that doing nothing is the ostrich position of dread before the real difficulties associated with the creation of a real forecasting system. Nigeria in times past was believed to be aseismic. However, the seismic record of Nigeria from 1933-2021 have demonstrated in contrast to the idea, numerous quakes have been recorded in Nigeria throughout the years. With the development of observation techniques and theoretical knowledge of geochemistry, geochemical observation of faults gas has become a hotspot once more in recent years. Rn, Hg, H2, etc., are used for geochemical observations. 222Rn has a half-life of 3.825 days, a magnitude 5.0 earthquake will be detected through precursory phenomena at a distance not greater than 142 km. Mercury and other elements are used as important detectors for earthquake prediction and they play an important role in revealing the relationship between fluid in the fault zone and the occurrence of earthquakes, the range for a magnitude 5.0 earthquake is limited to 200 km. Hydrogen concentrations have been monitored for precursory variations in many fault systems, using either discrete sampling and laboratory analysis or continuous monitoring of ground gas, using hydrogen-sensitive fuel cells. Precursory changes in groundwater chemistry are often attributed to the mixing of fluids from two or more chemically distinct aquifers, the physical mechanism responsible for the mixing of fluids is, however, not well established.

A comparative study on properieties of hydroxyapatite prepared from bovine and dromedary bone

The recovery of agro-food waste is at the heart of the challenges of the 21st century, in this context that this research work comes. A biomaterial is prepared from a significant resource such as dromedary bone and bovine bone by heat treatment at different temperatures and characterized by physico-chemical techniques in order to have the effect of bone type on the physico-chemical properties of hydroxyapatite. The results of FTIR and DRX show the removal of all organic matter and the production of pure hydroxyapatite without any additional phase for both bone types. Analyzes by SEM and laser particle size analyzer show that the particle size of hydroxyapatite is increased with increasing temperature. From the results of XRF, bone type is a direct effect on the concentration of hydroxyapatite compounds in hydroxyapatite prepared from dromedary bone compared to hydroxyapatite prepared from bovine bone.