Hyperbranched polyester polyols have emerged as a promising candidate for polyurethane coatings due to their unique structure and properties. In this context, this paper aims to synthesize a new hyperbranched polyester polyol and evaluate its potential as a polyol for polyurethane coating applications. In this study, the synthesis of hyperbranched polyester polyol involves the reaction between a multifunctional alcohol and a multifunctional carboxylic acid or anhydride. It is further modified by incorporating 2-hydroxyethyl methacrylate and styrene. The properties of the polyester polyol were characterized using various analytical techniques, including FTIR, NMR, SEM and TGA. This paper also provides a discussion on the potential applications of the synthesized hyperbranched polyester polyol in several industries such as automotive, aerospace and construction.

Pyrazolones are a class of heterocyclic compounds that contain a pyrazole ring fused to a ketone group. Recent scientific research has focused extensively on the potential anti-inflammatory properties of pyrazolone compounds due to their diverse pharmacological effects in alleviating inflammation and reducing fever. This motivated us to focus on the preparation of these derivatives in a simple and eco-friendly manner. A convenient new green methodology was modified for the preparation of 1-phenyl-3,5-pyrazolidinedione by the sonicated MCR of diethyl malonate, phenylhydrazine, and a catalytic amount imidazole as homogenous organic catalyst in water green solvent in a good yield. On the other hand, some of 4-arylidinepyrazolidinedione derivatives are prepared in the same manner via the treatment of a mixture of diethyl malonate, phenylhydrazine, aromatic aldehydes, and a catalytic amount of imidazole in an aqueous medium. Our target synthesized pyrazolidinediones were elucidated via elemental and several spectral analyses. Due to the importance of pyrazolidinediones in the field of treating inflammation and relieving pain, a number of prepared compounds were chosen to test their efficacy as anti-inflammatory agents using carrageenan-induced foot edema in rats and compare the results with indomethacin, the standard drug. We found that the majority of derivatives yield promising results spanning from good to wonderful, so derivatives (15k, 15b, 15h, 15a, and 15j) yield the best results while derivative (15i) yields an average result. As for the derivative (15f), it yields the lowest results compared to the standard drug. This is due to the difference in the structural composition of these derivatives, which increases the likelihood of their use as anti-inflammatory derivatives.

The effect of pH value at three levels (5, 7, and 9) and temperature at two levels (25 and 50ºC) on the sorption properties of chlorantraniliprole-CAP, dinotefuran-DNF, bispyribac-sodium-BPS, and metribuzin-MBZ were studied in calcareous soil. The sorption of CAP at pH 5 (38.2%) was significantly higher than that at pH 7 (32.4%) and 9 (28.4%), whereas the sorption of DNF at pH 5 was lower than that at pH 7. The adsorption of BPS at pH 9 was statistically significantly higher than that at pH 5 and pH 7. Regarding the herbicide MBZ adsorption percentages were 47.0, 61.1 and 57.1 % at pH 5, 7 and 9. The number of tested pesticides adsorbed by the soil was significantly influenced by the temperature. The adsorbed amount of CAP was decreased from 37% to 33% as the temperature was increased from 25˚C to 50 ˚C, while no significant differences of adsorbed DNF. Data showed that the adsorption of BPS and MBZ statistically decreases with temperature. The data from the adsorption behaviour of CAP, DNF, BPS, and MBZ in tested soil at different temperatures correspond well with the Freundlich isotherm. The negative ΔG˚ indicated that the adsorption of CAP, DNF, BPS, and MBZ were spontaneous at different temperatures. There was an increase in the entropy of the pesticide-soil systems as shown by the positive values of ΔS˚.

A crucial direction in the progress of modern medical chemistry is the development and improvement of theoretical investigation methods of drugs mechanisms of action, predicting their activity, and virtual design of new drugs. This review describes the history of targeted search for biologically active compounds, current in silico approaches and tools used in the rational design of potential drugs, in particular the main computational strategies used in modern drug design are presented and outlines the main methodologies for implementing these strategies.

On the base of 3-formylpicolinic acid by two successive heterocyclizations (the formation of a pyrone fragment by the cyclization of chloroacetone with the carboxyl and formyl groups; and the construction of the thiazole cycle through the bromination of the acetyl fragment and following interaction with thioamides), 6-(2-(phenyl/thiophen-2-yl)thiazole-4-yl)-8H-pyrano[3,4-b]pyridin-8-ones were obtained; and then the pyrone fragment was converted to pyridone by the action of ammonia under high pressure. When such 6-(2-R-thiazol-4-yl)-1,7-naphthyridin-8(7H)-ones reacted with triflic anhydride, O-sulfonylation of the pyridone fragment occurred, after that triflate group was easily substituted by secondary cyclic aliphatic amines. Thus, a number of new 8-amino-6-(2-R-thiazol-4-yl)-1,7-naphthyridines – previously inaccessible heterocyclic derivatives with promising biological activity – were obtained.

The white mango scale insect Aulacaspis tubercularis (Newstead) (Hemiptera: Diaspididae), which causes defoliation, drying out of young twigs, dieback, poor flowering, and decreased fruit output, causes serious damage to mango trees in Egypt. Attacks on mango fruits result in pink imperfections that lower their value as a commercial and export item. The current report aims to support the development of integrated management plans to combat A. tuberculosis and to identify more effective, eco-friendly insecticides. The bug may cause a considerable decrease in mango production and jeopardize the sustainability of mango plantation production if no management measures are taken. Currently, the application of a small number of insecticides—the majority of which have poor performance and are disruptive is the primary method used to manage A. tubercularis. In order to suppress this insect, we created novel pesticides called insect growth regulators (N, N′-substituted benzamide derivatives). By using both traditional and elemental spectroscopic investigations (IR, 1HNMR, and 13CNMR), these synthesized compounds which are linked to the most well-known insect growth regulator insecticides had their structures validated. The findings showed that A. tubercularis nymphs were more responsive to the evaluated treatments than adult females. After one day of application, all tested treatments resulted in a sizable proportion of mortality; the percentage of mortality increased with time for both A. tubercularis nymphs and adult females. Furthermore, the treatment with compound 3b was more effective than other synthesized compounds, with a LC50 of 0.318 ppm against nymphs and a LC50 of 0.993 ppm against adult females of A. tubercularis. While the treatment with compound 5 was the least toxic for controlling this pest, many assessments are essential to studying the efficacy of these treatments on advantageous insects.

In this work, two organic materials as dyes, namely, methylene blue (MB) and methyl red (MR), have been proposed to play the role of the electron donor in organic photovoltaic (OPV) cells. We use the PCBM as a well-known electron acceptor. The density functional theory (DFT) method has been used to determine the electrostatic potential and the frontier molecular orbitals (FMO), of the methylene blue (MB) and the methyl red (MR) compounds. Nonlinear optical (NLO) descriptors have been determined for the two compounds. The potential energy surface analysis has been performed by the DFT method using the exchange and correlation of Becke, Lee, Yang, and Parr Gradient Corrected Functional (B3LYP) with the standard 6-31G(d) base. We have performed another theoretical study using quantum time-dependent density functional theory (TD-DFT) on both MB and MR as organic dyes to determine their UV-Vis spectra. The results of the energy gap, chemical hardness, dipole moment, and hyperpolarizability show that MB may be chemically more reactive Than MR. The present work has proposed a bilayer organic photovoltaic (OPV) cell to contribute to the valorization of the two dyes as solar materials. The developed photovoltaic cell project has used electrical and energetic parameters that can describe the OPV cell based on ([MB or MR]: PCBM). Open-circuit voltage (Voc), excitation energy, and oscillator strength have been theoretically determined. The results of the present work showed a remarkably high open circuit voltage, especially in the case of methyl red (1.55 V) more than in the case of the methylene blue (0.84 V) so that both of the two dyes can be a good candidate for organic solar cells.

The pandemic COVID-19 has been spreading around the globe from December 2019 onwards and is considered the most infectious disease of this century. To date, there is no effective drug against SARS-CoV-2 discovered by pharmaceutical scientists, and the research is going rigorously all over the world. In this work, we examined the interaction of the already existing antivirals (Lopinavir, Atazanavir, and Remdesivir) with the structural proteins of SARS-CoV-2 using computational methods. Pharmacophore modeling of these drugs was conducted using molecular databases to determine the lead compounds from molecular databases. Pharmagist Webserver and Zinc Molecular Database were used to find out the pharmacophore and lead compounds, respectively. The drug-likeness properties of the compounds were evaluated by the SwissADME webserver. In silico studies showed that the binding affinities of the drugs followed the order Remdesivir > Atazanavir > Lopinavir. Docking and pharmacological studies revealed the potency and drug-likeness of the synthetic molecules.

This review provides a comprehensive overview of the development and applications of conjugated polymer semiconductors. The review summarizes the current state of research in this field, including the synthesis and characterization of these materials, their properties, and potential applications. The scope covers a wide range of topics, including organic photovoltaics, organic field-effect transistors, and conjugated polymer nanoparticles. The main findings highlight the significant progress that has been made in this field, with conjugated polymers exhibiting favorable electronic and optical properties, as well as high charge mobility. These materials have shown great potential for use in various applications, including solar cells, light-emitting diodes, and field-effect transistors. The applications are far-reaching, with the potential to revolutionize the electronics industry by providing low-cost, flexible, and environmentally friendly alternatives to traditional inorganic materials. One of the key challenges facing this field is the need to improve the efficiency and stability of conjugated polymer-based devices. While significant progress has been made in this area, there is still much work to be done to develop materials and device architectures that can achieve high performance over extended periods of time. Another challenge is the need to develop scalable manufacturing processes that can produce large quantities of high-quality conjugated polymers at a reasonable cost. The continued advancement of this field holds great promise for the development of new technologies that can improve our lives and help to address some of the world’s most pressing challenges.

The study aimed to explore the anticancer efficacy of indazole pharmacophore by analyzing a series of 109 derivatives of indazole as Tyrosine Threonine Kinase (TTK) inhibitors through quantitative activity relationship analysis using 2D and 3D QSAR techniques. The best 2D-QSAR model was generated by the MLR method, showing a high correlation coefficient (r²) of 0.9512, and good internal (q²), and external (pred_r²) cross-validation regression coefficients of 0.8998, and 0.8661, respectively. The residual values were modest, indicating good agreement between the observed and predicted pIC50 values, which suggested that the chosen model was predictably accurate. The 3D QSAR model, built using the SWF kNN approach, displayed a high internal cross-validation regression coefficient (q²) of 0.9132. Essential structural features/considerations in developing indazole as prospective anticancer medicines have been suggested. The study provides a reliable and predictive model for the prediction of anticancer activity of indazole derivatives. The identified essential structural features/considerations may be useful for the development of prospective anticancer medicines.