<![CDATA[Current Organocatalysis (Volume 11 - Issue 1)]]> https://benthamscience.com/journal/143 RSS Feed for Journals | BenthamScience EurekaSelect (+https://benthamscience.com) 2024-01-12 <![CDATA[Current Organocatalysis (Volume 11 - Issue 1)]]> https://benthamscience.com/journal/143 <![CDATA[Preface]]>https://benthamscience.com/article/1372952024-01-12 <![CDATA[Potential uses of Topical Resiquimod for Mycosis Fungoides Tumor Stage]]>https://benthamscience.com/article/1332882024-01-12Introduction: Resiquimod (formula C17H22N4O2, ChEMBL Id 383322) is an immune response modifier that stimulates immune responses to tumor lesions mostly through toll-like receptors (TLR) 7 and 8 dependent pathways.

Methods: This study considers the potential use of Resiquimod in the topical treatment of mycosis fungoides tumor stage, for which standard-of-care is radiation therapy which has a very wellknown dosage-effects relationship and efficacy, but also side effects, and also the limitation regarding the number of times a same area can be treated during a lifetime.

Results: Trials are suggested to evaluate the use of Resiquimod as a replacement for radiation therapy in case of shallow lesions, as well as a supporting agent to increase the efficacy and reduce the dosage of the radiation therapy, lessening the side effects, and permitting many more uses for a same treatment zone.

Conclusion: This study proposes more research for the possible use of Resiquimod in the standalone or synergetic treatment of MF tumor phase, as there is potential, but not yet evidence, for these uses.

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<![CDATA[A Critical Analysis of the Modern Synthetic Procedures Used to Produce Benzimidazole Candidates]]>https://benthamscience.com/article/1304432024-01-12Background: Benzimidazole is a remarkable heterocyclic chemical compound in which the phenyl ring is fused with the imidazole ring at positions 4 and 5. Benzimidazole derivatives have lots of medicinal activity in the pharmaceutical industry. Therefore, the synthesis of benzimidazole derivatives is challenging in this scientific field.

Methods: In benzimidazole synthesis, simple nucleophilic substitution and condensation reactions involving carbonyl compounds and o-phenylenediamine have been used in previous times. Currently, green chemistry aspects such as solvent-free conditions, metal-free conditions, or using nanoparticle catalysts in various ways involving condensation, and cyclization are the methods of the new era.

Results: Green chemistry methods are used widely in various chemical reactions, such as it was observed that the use of solvent-free conditions, metal-free conditions, or using nanoparticle catalysts molecules is a more efficient way to synthesize benzimidazole derivative.

Conclusion: In this review, benzimidazole scaffold syntheses that have only recently been described in the literature through the end of 2021 are covered. Monosubstituted benzimidazoles (MSBs) and disubstituted-benzimidazoles (DSBs) are the primary targets of our research currently. Different ways have been found to make functionalized derivatives of benzimidazole, which are shown in this review as a powerful scaffold.

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<![CDATA[[BPy][OH] Immobilized Hydrotalcite Clay Catalytic System for 1,2-dihyd-roquinazolines Synthesis]]>https://benthamscience.com/article/1331432024-01-12We easily synthesized two ionic liquids, [BMIM][OH] and [BPy][OH], with high yield. We found that hydrotalcite clay, mediated by these ionic liquids, is a highly effective catalyst for synthesizing biologically active 1,2-dihydroquinazoline derivatives. Using a simple reaction protocol and easy product isolation steps, we successfully synthesized 18 different 1,2-dihydroquinazoline derivatives and were able to recycle the catalysts up to 8 times. Overall, the use of hydrotalcite and [BPy][OH] catalysts provide a more efficient and environmentally friendly method for synthesizing quinazolines compared to traditional methods that often require harsh conditions and toxic reagents.

Background: 1,2-Dihydroquinazolines are an important class of heterocyclic compounds with diverse biological activities, including anticancer, antifungal, and antibacterial properties. They also exhibit other pharmacological activities such as antihypertensive, anti-inflammatory, and antiviral effects. The synthesis of 1,2-dihydroquinazolines dates to the early 20th century when they were first synthesized by Pictet and Huber in 1911 by the condensation of anthranilic acid with aldehydes or ketones in the presence of strong acids. Since then, numerous methods have been developed for their synthesis, including the cyclization of o-aminobenzamides, the reaction of o-aminoaryl ketones with aldehydes or ketones, and the use of catalysts such as Lewis acids and transition metals. In recent years, the development of new synthetic methods for the efficient and selective synthesis of 1,2-dihydroquinazolines has been of great interest to synthetic chemists, particularly in the pharmaceutical industry. These methods include the use of microwave irradiation, ultrasound, and ionic liquids as green solvents.

Overall, the synthesis of 1,2-dihydroquinazolines has been an active area of research, and new methods continue to be developed to improve their synthesis and properties for various applications.

Methods: We easily synthesized two ionic liquids, [BMIM][OH] and [BPy][OH], with high yields. We found that hydrotalcite clay, mediated by these ionic liquids, is a highly effective catalyst for synthesizing biologically active 1,2-dihydroquinazoline derivatives.

Results: Overall, our results provide insights into the development of efficient and sustainable methods for the synthesis of 1, 2-dihydroquinazolines.

Conclusion: In summary, our studies demonstrated that the [BPy][OH] ionic liquid and hydrotalcite clay catalytic system could be used for the synthesis of various 1, 2-dihydroquinazolines using different aromatic carbonyl compounds, amino benzophenone derivatives, and heterocyclic aldehydes. The presence of electron-donating substituents in the phenyl group provided higher yields than electronwithdrawing groups, and the para position of the aldehyde group had a more significant effect than the ortho or meta position. Our catalytic system was also found to be recyclable for up to eight runs without significant loss of catalytic activity. Overall, our results provide insights into the development of efficient and sustainable methods for the synthesis of 1, 2-dihydroquinazolines.

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<![CDATA[Understanding Nucleophilicity of Pyridine-N-oxides Towards 2,4,6-Trinitrophenylbenzoate Through Simple Absorption Spectroscopic Studies]]>https://benthamscience.com/article/1334552024-01-12Aims: Understanding nucleophilicity of poor nucleophiles like pyridine-N-oxides.

Background: Nucleophilicity plays a vital role in substitution reactions. It helps to determine the possibility and extent of the substitution reactions. The study of the nucleophilicity of poor nucleophiles is challenging, and it has limited substrate scope. Understanding the strength of nucleophilicity of such poor nucleophiles in a quantitative way is important.

Objective: Understanding the strength of nucleophilicity of such poor nucleophiles in a quantitative way. Selection of appropriate electrophile for the reactions with the poor nucleophilespyridine- N-oxides. Development of suitable methodology for kinetic studies of the reaction.

Methods: UV-Vis spectroscopic methods for monitoring the reactions.

Results: The kinetic studies revealed that the second-order rate constants of the nucleophilic reactions are 1.67× 102 L mol-1 min-1, 29.8 L mol-1 min-1, 2.51 L mol-1 min-1, where the nucleophiles are p-methylpyridine-N-oxide, pyridine-N-oxide, and p-nitropyridine-N-oxide, respectively. The UV-Vis spectroscopic analysis revealed the nucleophilicity of p-methylpyridine-N-oxide > pyridine- N-oxide > p-nitropyridine-N-oxide.

Conclusion: This comparative study suggests that the strength of nucleophilicity of the pmethylpyridine- N-oxide is 5.6 times and 66.53 times more than that of pyridine-N-oxide and pnitropyridine- N-oxide, respectively, whereas the strength of nucleophilicity of the pyridine-Noxide is 11.87 times more than that of p-nitropyridine-N-oxide.

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<![CDATA[Molecular Dynamic, Hirshfeld Surface, Computational Quantum and Spectroscopic analysis of 4-Hydroxy-1-Naphthaldehyde]]>https://benthamscience.com/article/1336542024-01-12Aim: Computational Quantum and Spectroscopic analysis of 4-Hydroxy-1-Naphthaldehyde Background: Known also as 4-Hydroxynaphthalene-1-carbaldehyde, 4-hydroxy-1-naphthaldehyde (4H1NA) is a crucial precursor of many coordinating agents. A commercial compound called 4- hydroxy-1-naphthaldehyde (4H1NA) can be used to make a number of different sensors. In the development of many chemosensors, they operate effectively as a functionalized fluorescent backbone.

Objectives: Molecular Dynamic, Hirshfeld Surface, Computational Quantum analysis of Naphthaldehyde.

Methods: The methods employed in the analysis of the compound involve the DFT calculations, using the DFT method and B3LYP/6-311++G (d, p) basis set with respect to its FTIR, NMR, and UVVisible spectrum. The NMR chemical shifts of carbon and protons in CDCl3 were determined by the GIAO method. For the molecule of reference, HOMO-LUMO and Donor-Acceptor interactions were also taken into consideration. Investigations also looked into E.L.F., Fukui activity, and non-linear optical properties.

Results: The investigation of compounds at their atomic level was analyzed using computational methods so that chemical, medicinal, and environmental research make use of them to make the molecule more in an improved form with distinguished properties. Strong interaction has been produced as a result of electron transfer from the oxygen atoms lone pair LP (2) to the anti-bonding orbital *(C3- C5) with a significant stabilization energy of 42.61 kcal/mol. The attributes of the NLO molecule were calculated and found to be superior to those of the urea molecule, with linear and first-order hyperpolarizability situations. Our findings imply that the reference molecule can be a heavier contender for NLO as a surface material and could be considered a vital substance for medical purposes in the drug industry due to its maximum electrophilicity index.

Conclusion: A commercial compound called 4-hydroxy-1-naphthaldehyde (4H1NA) can be used to make several different sensors. The compound has good structural and optical properties. They can be employed for a variety of optical limiting applications because of their unusual optical characteristic, which exhibits third-order non-linear behavior.

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<![CDATA[Phytochemicals Present in Ethanol Extract of Avocado Seed and Its Potential Antioxidant Effect]]>https://benthamscience.com/article/1335112024-01-12Introduction: Pharmaceutical research currently focuses on methods that allow for more sustainable and natural approaches. In this way, the use of discarded by-products, such as avocado seed, becomes a profitable and sustainable practice.

Methods: This study evaluated the extraction of phytochemicals from avocado seed (Soxhlet extraction) and compared the antioxidant capacity of avocado seed (DPPH method). The extraction found compounds of different hydrophobicity and a vast amount of compounds that may present the potential for future clinical trials.

Results: Avocado extract presented an antioxidant effect (AA%) more effective than Quercetin (3.5%), Ascorbic Acid (2.8%,) and lightly lower than Rutin (-1.9%).

Conclusion: Therefore, the avocado seed can be an excellent alternative for research of antioxidants and therapeutic phytochemicals.

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<![CDATA[The Molecular Structural Analysis of Biologically Important Catechol Molecule: An Integrative Perspective from Experiments and Futuristic Tools]]>https://benthamscience.com/article/1342402024-01-12Background: Catechol is a phenolic molecule found naturally in plants. It is also known as pyrogallic acid or 1, 2-dihydroxybenzene. Catechol is currently produced commercially by decarboxylating gallic acid at high temperatures and pressures.

Aims and Objectives: This research aimed to understand the biological importance of catechol and perform molecular structural analysis on catechol molecules.

Methods: Catechol (1, 2, dihydroxy benzene) was studied via computational analysis by employing the use of DFT and B3LYP methods. Hirshfeld analysis was carried out to investigate crystal intermolecular interactions, and the NBO study was performed to study chemical donating and accepting interactions. Moreover, the computational study was performed using FTIR, HNMR and other instrumentation like AIM theory for circular dichroism data.

Results: Furthermore, the surface iso-projection study and binding energy results did prove to run in alignment with experimentally obtained values from the computational studies. Fukui functional study and molecular electrostatic potential were utilized in the study to investigate interactions between anionic and cationic sites of catechol. In addition, molecular dynamic simulations revealed that biomolecular stability was also present. Thus, the antibiotic efficacy of catechol displayed chemical oxidative interactions that exhibited close chemical correlations with ascorbic acid, ellagic acid, and gallic acid.

Conclusion: The catechol has been examined experimentally and theoretically. The results were compared with catechol spectra, including IR and UV-visible spectra generated through computer analysis. The experimentally observed spectra were found to be in parallel with theoretical data. According to drug-likeness investigations, the following compounds, gallic acid, ellagic acid, and ascorbic acid, were found to be closely related to catechol as an antibiotic. Hence, it can be concluded that catechol, whether in its entirety or in a portion, is a potent antibacterial, anti-inflammatory, and anti-malarial drug.

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