Formazans are well-known complexing agents and form highly stable complexes with verity of metals that are useful for number of pharmaceutical applications. The activity profile of formazans and their complexes are huge that include antibacterial, antifungal, antioxidant, anti-fertility, anti-tubercular, antiviral, anti-inflammatory, anticancer, anti-HIV, and anti-proliferative are among the biological activities covered by the formazans. The structures, synthesis, reactions, and spectral properties of formazans have been studied to highlight their potential applications in a variety of bioactive phenomena and analytical applications. The biological potential of the compounds will be greatly enhanced when substitution is carried out at R and R2. We observed that electron withdrawing groups at para position (if R, R1 & R2 = phenyl ring) are the best substitutions to achieve potent pharmacological activities.

A cathode material composite containing Al2O3-coated LiNi0.8Co0.15Al0.05O2 (NCA) and graphene was prepared via a combination of ultrasonication and mechanical ball milling. No changes were observed in the crystalline structure of this material relative to the bare and Al2O3-coated LiNi0.8Co0.15Al0.05O2 materials based on the XRD spectrum. SEM images indicated that graphene was well distributed between the active material particles. The composite material was compared with the bare and Al2O3-coated active materials by electrochemical tests to evaluate its performance in the lithium-ion battery. The resistance values of the solid-electrolyte interphase layer and charge transfer were investigated during cycling by electrochemical impedance spectroscopy. The composite material provided the lowest resistance values with high stability during cycling. The capacity retention of the composite material was 27.7% more in comparison to the bare material during 50 cycles of charge/discharge at a 0.5C rate. Remarkably, the rate capability was improved by using the composite material, with a specific capacity of over 130.9 mAh g–1 at a 3C rate, which means delivering 62.9 mAh g–1 more capacity than the bare NCA. Graphene improved capacity retention and rate capability through the creation of a protective layer on the particles and providing a conductive medium in the electrode structure.

In this research, the geometric structure of LTZ and CCT (5,0) was optimized with B3LYP/6-31G* method using the Gaussian 09W program package to investigate the weak interaction of Letrozole (LTZ) and carbon carbon nanotube (CCT). According to the calculation of the release energy, it was found that the drug delivery process is desirable. Also, the structural properties of the title compounds were assessed by thermodynamic and frontier molecular orbital (FMO) parameters. In this study, a series of measures have been performed to detect changes in drug loading properties and non-bonding interactions between the LTZ and CCT (5,0) nanotube. The non-bonding interaction effects of LTZ and CCT over the electronic properties were also evaluated and argued. The research is based on the fact that studies can help to understand the interaction between the LTZ drug and CCT (5,0) nanotube and the development of CCT-based drug release systems. This research aimed to determine variations in electronic properties of anticancer LTZ drug in presences CCT. Then, the reactivity and stability behavior of LTZ drug and on CCT to be examined by density functional theory (DFT). Then, frontier molecular orbital (FMO) and noncovalent interaction (NCI) analyses were performed, which decrease in reactivity described increase in the stability of LTZ drug.

The current feasibility study deals with the elimination of Escherichia coli (gram-negative) and Staphylococcus aureus (gram-positive) bacterial strains isolated from swimming pools using zinc oxide (ZnO) nanoparticles (NPs) doped with copper (Cu2+) ions (CuX%/ZnO NPs) and co-doped with copper (Cu2+) and silver (Ag+) ions (AgX%/CuY%/ZnO NPs) synthesized by sol-gel method. Antibacterial activity was evaluated by Agar well diffusion assay. As-produced NPs were characterized by X-ray diffraction, Field emission-scanning electron microscopy, Energy Dispersive X-Ray and Transmission electron microscopy techniques. The results showed that the size of the co-doped NPs was smaller than that of mono-doped NPs. Meanwhile, co-doped Ag5%/Cu5%/ZnO NPs had the maximum bactericidal activity, and the destructive effect on Gram-positive bacteria was greater than that on Gram-negative bacteria. The lowest effective nanoparticle concentrations were 0.1 and 0.05 g/mL. The main bactericidal mechanism, in addition to the size of co-doped NPs, was due to the formation of reactive oxygen species, so that the destruction of the bacterial cell wall and finally death occurred through the radicals formed.

By the importance of exploring anti-cancer properties of thioguanine (TG), the relationships between quantum chemical indices and lipophilicity of TG tautomers were investigated using the quantitative structure-property relationship (QSPR) approach in two isolated and chitosan-encapsulated states. Accordingly, twenty numbers of different tautomeric forms of TG were selected to predict the logP using the QSPR models. Density functional theory (DFT) calculations along with Dragon package were applied to estimate the required quantum chemical descriptors. The Pearson correlation coefficient statistical test and Kennard-Stone algorithm were used to measure the statistical relationship and data splitting into training and testing set, respectively. Furthermore, the multiple linear regression (MLR) and artificial neural network (ANN) methods were employed for generating the models. In this regard, the analysis of variance (ANOVA) was used to form a basis criterion for testing the significance of MLR and ANN results. Moreover, the leave one out (LOO) method was used for examining the prediction efficiency of select models. The obtained result indicated benefits of proposed models for predicting reliable results of logP.

The ability of Plant Growth Promoting Rhizobacteria (PGPR) to produce ammonia (NH3) is one of the key mechanisms for the growth and development of plants. Ammonia spectrophotometric quantification assay using Nessler’s reagent remains laborious and seems to be not suitable for large-scale PGP screening assay. Here, we performed a new accurate, easy, and cost-effective micro-plate protocol for large-scale ammonia quantification in bacterial supernatants as an alternative to the spectrophotometric method. In order to validate the accuracy of our innovative microplate assay, 9 bacterial strains were explored for their ability to produce ammonia using both the conventionally described assay and the newly performed micro-plate one. The ammonia 96-well microplate assay was successfully performed by scaling down the spectrophotometric methods to reduce the volume of bacterial supernatant as well as Nessler’s reagent. The reduction was estimated to 90%of the total used volume in comparison to the conventional test. The micro-test is 10-fold cheaper and 26 times faster than the conventional method. All bacterial isolates were positive for ammonia production. Bacillus inaquorsum and Bacillus mojavensis produced the highest ammonia concentration of about 371 and 370μM respectively. Furthermore, the application of the ammonia micro-plate assay reduces drastically the reagent waste and toxicity hazard of K2HgI4 (Nessler’s reagent) in the environment, thus, we can classify it as eco-friendly respecting the Green Chemistry concept according to Environmental Protection Agency (EPA). The statistical data obtained from both assays are significantly correlated (r = 0.985, R squared = 0.9329, and p < 0.001) proving the accuracy of the micro-plate assay. The proposed NH3 micro-assay is a reliable, rapid, eco-friendly, and cost-effective method to screen plant growth-promoting potential of more than 25 bacterial strains in one micro-plate. It could be an alternative for the conventional NH3 assay as a routine research tool.

The adsorption of Doxepin (DOX) drug on the surfaces of B12N12 and Al12N12 nanoclusters was studied by using DFT and TD-DFT calculations at the B3PW91 method and 6–31 + G* basis set in the solvent (water). The adsorption effect of the DOX drug on the bond lengths, electronic properties, and dipole moment of the B12N12 and Al12N12 nanoclusters was studied. The change in λmax was assessed by an investigation of calculated UV spectra. NBO analysis displayed a charge transfer between DOX and two nanoclusters. The LOL and ELF values of the B–N bond are the greater than B–O, Al–O, and Al–N bonds, confirming stronger interaction between the boron atom of B12N12 nanocluster and the nitrogen atom of the DOX drug. It is found that the B12N12 nanocluster can be suitable as a drug carrier system for the delivery of DOX drug. The results of our study can be used to design a suitable carrier for the DOX drug.

Formations of bimolecular barbituric acid (BA) complexes through hydrogen-bonding (HB) interactions were investigated in this work. BA has been known as a starting compound of pharmaceutical compounds developments, in which the molecular and atomic features of parent BA in homo-paring with another BA molecule were investigated here. The models were optimized to reach the stabilized structures and their properties were evaluated at the molecular and atomic scales. Density functional theory (DFT) calculations were performed to provide required information for achieving the goal of this work. Six dimer models were obtained finally according to examining all possible starting dimers configurations for involving in optimization calculations. N-H . . . O and C-H . . . O interactions were also involved in dimers formations besides participation of the X-center of parent BA in interaction. Molecular and atomic scales features were evaluated for characterizing the dimers formations. As a consequence, several configurations of BA dimers were obtained showing the importance of performing such structural analyses for developing further compounds from BA.

Achieving adequate, healthy and nutritious food is emphasized as one of the basic rights of individuals in society in all the world countries. In this regard, the agricultural sector is committed to approach the necessary capability in establishing food security and self-reliance on basic products. Soil is very important as a basic source and bed of production, so that food safety mainly depends on soil security and to enlighten thoughts. Due to climate changes, lack of organic matters, and soil conditions, soil fertility management and nutrition of wheat plant are important. To this aim, knowing information about the soils and providing required nutrients could help to approach desired levels of wheat production in quantity and quality. Instead of chemical fertilizers, biological fertilizers have been seen useful for approaching the purposes. However, lack of enough information besides negative sights of view by the farmers are those the most important limiting factors. Therefore, investigating various aspects of biological fertilizers is very important for reaching a point of optimum usage of biological fertilizers for sustainable agricultural systems especially for the wheat production.

In this work, we selected terephthalic acid or 2-amino-terephthalic acid as ligand, transition metal manganese salt as metal source under the solvothermal conditions to successfully construct two kinds of manganese-based metal-organic frameworks (Mn-MOFs): Mn3(BDC)3(H2O)2 (1) and Mn3(NH2-BDC)3(DMF)4 (2) (H2BDC = terephthalic acid; NH2-BDC = 2-amino terephthalic acid; DMF = N, N-dimethyl formamide). It was characterized by elemental analysis, IR spectrum, thermogravimetric analysis (TG), X-ray powder diffraction (PXRD) and UV-vis absorption spectrum. It was found that the packing structures of compounds 1 and 2 were constructed by the trinuclear Mn3O16 building block and exhibited different spatial structure: compound 1 was a three-dimensional structure, and 2 was a two-dimensional network structure. The iodine adsorption in cyclohexane solution properties of compounds 1 and 2 were investigated. Research results showed that the uncoordinated amino group in the structure of framework compounds has a great influence on the iodine adsorption capacity and compound 2 had good adsorption property and reusability.