Organic Chemistry Research
Volume:8 Issue: 1, Winter 2022

This study explores the potential of lignin as a feedstock for the green manufacture of alkyd resins, utilizing an underutilized component of cellulosic biomass. The use of eucalyptus sawdust for this purpose provides the novel backbone for this research. The conventional production of polyester resins relies on petroleum-based pentaerythritol, which has far-reaching environmental effects. Addressing this issue, organosolv lignin extracted from eucalyptus sawdust using acidified methanol was utilized to synthesize flexible alkyd resins. The resulting product, a monoglyceride, was reacted with maleic anhydride to give an alkyd resin. The resin was further incorporated into a paint and varnish formulation. The study employed quantitative analysis of the resin, paint, film, and varnish through UV-Vis and FTIR spectroscopy, evaluating their optical properties and transmittance. The outcome was an alkyd resin with optimal flexibility and excellent optical properties, enabling its use on diverse substrates. This research contributes to a more sustainable manufacturing approach, reducing dependence on petroleum-based materials in paint and varnish formulations.

Influenza viruses are major human pathogens accountable for respiratory diseases affecting millions of people worldwide and characterized by high morbidity and significant mortality. Influenza infections can be controlled by vaccination and antiviral drugs. A molecular docking study was conducted to compute the scoring function and research protein-ligand interactions in predicting the binding affinity and biochemical activity of some carboxylic acids compounds (6-acetamido-5-amino-1-(2-ethylbutanoyl)-1,4,5,6-tetrahydropyridazine-3-carboxylic acid, 6-acetamido-5-((diaminomethylene)amino)-1-(2-ethylbutanoyl)-1,4,5,6-tetrahydropyridazine-3-carboxylic acid, 6-acetamido-5-amino-1-(2-ethylbutanoyl)-1,4,5,6-tetrahydropyridazine-3-carboxylic acid). The docking results shows that THP3b (5-amino-1-(2ethylbutanoyl)-6-((flurocarbonyl)amino)-1,4,5,6-tetrahydropyridazine-3-carboxylic acid) has the lowest binding affinity with a score of -19.244kcal/mol but in turn has the best binding affinity when compared to all other compounds. The result shows that the designed ligand THP3b is very stable and maintain its firm position within the binding pocket of 1INF receptor, indicating that the complex is stable under the varying conditions and THP3b can be used as a drug candidate for treating influenza B Virus.

Hydantoin and thiohydantoin derivatives are important core moiety in the design and synthesis of heterocyclic compounds as well as medical products with good biological activity, these derivatives are very useful building blocks for the synthesis of various heterocycles with hypothermic activities, antibacterial, fungicidal activity and other pharmaceuticals properties. The three component reaction of stoichiometric amounts of acetylenedicarboxylates with alkyl isocyanides in the presence of 2-thiophenytoins afforded imidazo[2,1-b][1,3]thiazines as a imine compounds and then these imines produce target amines in the present of catalyst in good overall yields. To choose the best catalyst among various common acidic catalys, PTSA has the best yield in the shortest reaction time. Finally the stereochemistry of the Imidazo[2,1-b][1,3]thiazin-7-imines was studied by NOE spectra. We have developed a simple and useful method for the synthesis of functionalized imidazo[2,1-b][1,3]thiazines in two methods. The present method carries the advantage that not only is the reaction performed under mild conditions, but also the starting materials and reagents can be mixed without any activation or modification.

The rapid growth of science and technology has created a demand for polymers with unique and specialized properties that cannot be met by existing polymers alone. As a solution, the process of alloying, which involves combining two or more polymers, has gained significant importance. Alloying offers several advantages, including the flexibility to choose materials, the ability to design the final product, unique properties and characterizations, as well as cost-effectiveness. Among the various commercial alloys, PS and ABS alloys hold great significance due to their wide range of applications. Particularly, the PC/ABS alloy, which is derived from a blend of PS and ABS polymers, is widely utilized worldwide. This article focuses on the preparation of PC/ABS alloys by mixing different percentages of ABS with varying amounts of PC (0.2, 0.3, and 0.4) with different stirring rates (30, 40, and 50 rpm). The prepared alloys undergo various tests, including assessments of polymer softness, impact strength, melt flow index, tensile strength at the yield point, and polymer hardness. The laboratory data collected from these tests are then subjected to simulations using artificial neural networks. The simulation results align remarkably well with the laboratory data, demonstrating a high level of accuracy. These simulation results can also be utilized to predict properties for untested alloy compositions. The findings reveal that increasing the stirring rate enhances the quality of the product, while increasing the PC content in the alloy leads to improvements in most properties except for the melt flow index, which shows a decrease.

A theoretical examination of hydroxyurea adsorption capabilities toward the Fullerene C60-OH for fit drug delivery systems occurred by using DFT simulations. The research goal is to assess the efficacy of Fullerene in increasing its stableness and efficiency in optimized interactions, hence facilitating optimal hydroxyurea drug delivery hydroxyurea, also known as Hydroxycarbamide is a medication used for many health complications, including gastric, intestinal, and breast cancer. Fullerene has remarkable properties such as high stability, which can be used as a drug carrier in targeted drug delivery systems. This study is focused on the characteristics of the combination of hydroxyurea with Fullerene, which can have a good effect on the anti-cancer effects of the drug. Based on this, the adsorption reaction of hydroxyurea on C60-OH was performed using DFT by B3LYP/6-311+G method along with the calculation of adsorption energy. Information of The HOMO (-7.251 eV) and LUMO (-0.0209 eV) energy level data show four regions for hydroxyurea, confirming that it is thermodynamically stable while the entropy-consisting features (+301.34 J/mol- Kelvin) Gibbs free energy (-788.75 kJ), enthalpy (-788.66 kJ), and thermodynamic capacity (77.74J/mol-kelvin), along with effective electronic components such as ω(23.903 ev), μ (-3.63 ev), σ(0.276 ev), η(3.61 ev) and χ(3.63 ev) were calculated. The reduction of chemical potential in the combination of hydroxyurea with C60-OH fullerene is proof of its better reactivity.

New stabilized phosphoranes were obtained from the equimolar ratio of NH acids, dialkyl acetylenedicarboxylates and triphenylphosphine. The reaction was carried out in ethyl acetate at room temperature and accomplished after an hour. The reaction of 5-methyl-2-pyrolidone and N,N-dimethylacetamide with dimethyl acetylenedicarboxylate in the presence of triphenylphosphine led to the Z and E regioisomeric products, while the reaction of 5-methyl-2-pyrolidone with diethyl acetylenedicarboxyle provided the corresponding phosphorane as the sole poduct.

Efficient synthesis of naphthopyranopyrimidine derivatives using copper(II)/polyimide linked covalent organic frameworks (Cu(II)/PL-COF) has been achieved through a solvent-free and microwave-assisted method. This one-pot protocol combines β-naphthol, aromatic aldehydes, and N,N-dimethylbarbituric acid. The process offers various advantages, including safe operation, minimal pollution, fast product formation, and easy setup due to microwave irradiation and a lack of solvents. Additionally, the catalyst demonstrates high reusability, allowing for multiple repetitions of the reaction without experiencing any significant loss in activity.

Hantzsch reaction is a popular procedure for the synthesis of dihydropyridines (DHPs) through the reaction of two equivalents of a β-ketoester with one equivalent of aldehyde in the presence of an ammonia source. The Hantzsch reaction of pyrazolone, aromatic aldehydes and ammonium acetate was studied in the presence of SBA-Pr-SO3H, as the catalyst, to gain tetrahydrodipyrazolopyridines. The high yield of products (80-95%) within a short reaction time (6-15 min) proves the efficiency of this methodology. Finally, molecular docking studies were used to show the binding mode of these compounds in the active site of 3-phosphoinositide-dependent kinase 1 (5OOT). Docking computations show the Gold Score value and the binding mode of resulting complexes. The synthesized compounds can bind to the receptor’s residues by forming hydrogen bonds and π interactions. The detailed analysis of the binding mode of the best-docked molecule exhibited a hydrogen bond between NH substituent and Tyr20. Moreover, π-π and π-cation interactions can be seen with the residues Tyr20 and Lys38, respectively.

In this study, functionalization of (5,5) single-walled carbon nanotubes (NTs) with 1,3-dipolar cycloaddition of azomethine ylide, 4-catechol, and hydroxyl substituents was investigated for delivering ixazomib (IXA) at the B3LYP level of theory with 6-31G (d, p) basis set. The adsorption energies for two different functionalized NT/IXA configurations were calculated in the gas phase. The strength of intermolecular hydrogen bonds (IHBs) in the optimized structures was compared using the quantum theory of atoms in molecules (QTAIM). Catechol and OH-functionalized NT/IXA complexes indicate higher adsorption energies because of intermolecular hydrogen bonds (IHBs) in these drug delivery systems. A detailed study of the delocalization interactions in IHB bridges was performed by natural bond orbital (NBO) analysis. The long-range corrected hybrid density functional's effect on adsorption energies was evaluated for more stable configurations. Moreover, a comparison was made between the conceptual DFT descriptors of complexes by molecular orbital (MO) analysis. Analysis of thermodynamic parameters and solvation energies demonstrates the potential application of these organic-functionalized NTs, especially OH-functionalized NTs, as carriers for the IXA drug.

The purpose of this study was to investigate the effect of different conditions on the microsphere morphology of MnMoO4 nanofiber and the performance of MnMoO4 nanocatalyst in the reaction of γ-amino acids. The obtained results proved that, the effect of different mechanical pressures, time of hydrothermal processing and calcination on the amount of fibers and morphology of MnMoO4 product is related. In addition, the reaction can be catalyzed through the photoredox catalyst and adapt to different amines and styrenes. Such a technique presents hugely functionalized γ-amino acids in adequate performances with utmost regioselection. The synthesis described here is the first instance of a γ-amino acid from CO2 that has been visible-light-induced. The reaction in the presence of 20 mg of MnMoO4 had a yield of 94%. Also, the reaction was not performed without light and catalyst. The catalyst was recycled 5 times and its performance was slightly reduced. It has many advantages, including no environmental damage, the least amount of catalyst due to its fiber structure, cost-effectiveness, operational simplicity, quick reaction times, high atom economy and perfect yields.

Acetyl Choline Esterase (AChE) is one of the most important enzymes in the process of Alzheimer's disease. Inhibition of acetyl choline metabolism using inhibition of AChE is partially successful in improving symptoms of Alzheimer's disease. In silico study and evaluation are applied through virtual screening tools such as molecular docking simulations and prediction of ADMET-related properties to investigate novel potent inhibitors of AChE. The molecular docking simulation is performed to achieve the best binding affinity and docking scores. This is done by comparison between the standard inhibitor and high-scoring selected ligands. After evaluation of Molecular docking results and ADMET-related properties, 2-[(1-benzylpiperidin-2-yl) methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one was indicated as novel potent AChE inhibitor.

The synthesis of compounds by electrochemical method is one of the powerful tools in the preparation of different chemical structures, which has made great progress in recent years. Preparation of stable intermediates is very important and electrochemical syntheses have been able to work very successfully in this case, one of them can be called PINOylation of various chemical compounds by electrochemical method. PINOylation is a very important process and can be synthesized stable intermediates and more complex structures and various compounds. Although there are few reports on PINOylation of organic compounds by electrochemical method. but this few reports, can be called as the beginning of the synthesis period by the electrochemical PINOylation method.