Pub Date : 2024-10-20DOI: 10.1080/10406638.2023.2271647
Coronavirus is a family of viruses that cause upper respiratory infections in humans. Drug properties can be obtained by studying the molecular structure of corresponding drugs. The calculation of the topological index of a drug structure enables scientists to have a better understanding of the physical chemistry and biological characteristics of drugs. In this paper, we study topological indices and find the exact formulas for general topological indices and By the appropriate choice of parameters γ and η, several new/old inequalities that reveal topological indices are obtained.
冠状病毒是导致人类上呼吸道感染的病毒家族。药物特性可以通过研究相应药物的分子结构来获得。通过计算药物结构的拓扑指数，科学家可以更好地了解药物的物理化学和生物学特性。本文对拓扑指数进行了研究，并找到了一般拓扑指数 mSOγ(G) 和 KA(γ,η)1(G) 的精确公式。通过对参数 γ 和 η 的适当选择，可以得到几个揭示拓扑指数的新/旧不等式。
{"title":"On the Molecular Structure of Remdesivir Compound Applied for the Treatment of Corona Virus","authors":"","doi":"10.1080/10406638.2023.2271647","DOIUrl":"10.1080/10406638.2023.2271647","url":null,"abstract":"<div><div>Coronavirus is a family of viruses that cause upper respiratory infections in humans. Drug properties can be obtained by studying the molecular structure of corresponding drugs. The calculation of the topological index of a drug structure enables scientists to have a better understanding of the physical chemistry and biological characteristics of drugs. In this paper, we study topological indices and find the exact formulas for general topological indices <span><math><mrow><mi>m</mi><mi>S</mi><mrow><msub><mrow><mi>O</mi></mrow><mi>γ</mi></msub></mrow><mo>(</mo><mi>G</mi><mo>)</mo></mrow></math></span> and <span><math><mrow><mi>K</mi><mrow><msubsup><mrow><mi>A</mi></mrow><mrow><mo>(</mo><mi>γ</mi><mo>,</mo><mi>η</mi><mo>)</mo></mrow><mn>1</mn></msubsup></mrow><mo>(</mo><mi>G</mi><mo>)</mo></mrow><mo>.</mo></math></span> By the appropriate choice of parameters <em>γ</em> and <em>η</em>, several new/old inequalities that reveal topological indices are obtained.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"44 9","pages":"Pages 6014-6023"},"PeriodicalIF":2.4,"publicationDate":"2024-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"134973799","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-10-20DOI: 10.1080/10406638.2023.2276241
(E)-1-benzyl-3-(2-pyridine-2-yl)hydrazono)indolin-2-one (BPHI), an aromatic moiety, were subjected to a collection of theoretical studies with the help of the Gaussian 09, GaussView 6.0, and Multiwfn-3.8 packages of software. Its molecular geometry, bond angle, and bond length are computed theoretically. Vibrational assignments and PED values are calculated theoretically and were corroborated with experimental IR spectra to gain insight and knowledge about the structural details of BPHI. The theoretical determination of the electronic transitions along with photophysical properties for various mediums (viz., gas, acetonitrile, DMSO), including HOMO and LUMO energy gap are theoretically found from time-dependent—density functional theory (TD-DFT). Interpretation of the Fukui function helps in identifying the active sites in BPHI. To study the topology of BPHI, ELF maps (electron localization function) have been utilized. Alongside, detailed analyses of RDG (reduced density gradient) as well as LOL (localized orbital locator) are also carried out. Interactions pertaining to donor and acceptor moiety in BPHI are computed through natural bond analysis. MEP analysis is used to determine the bioactive site of BPHI. 4F5S crystal structure with respect to BSA protein was used for molecular docking with the help of the CB-dock software and docked results are visualized by Molegro molecular view software.
{"title":"Computational, Reactivity, Fukui Function, Molecular Docking, and Spectroscopic Studies of a Novel (E)-1-Benzyl-3-(2-(Pyrindin-2-yl)Hydrazono)Indolin-2-One","authors":"","doi":"10.1080/10406638.2023.2276241","DOIUrl":"10.1080/10406638.2023.2276241","url":null,"abstract":"<div><div>(E)-1-benzyl-3-(2-pyridine-2-yl)hydrazono)indolin-2-one (<strong>BPHI</strong>), an aromatic moiety, were subjected to a collection of theoretical studies with the help of the Gaussian 09, GaussView 6.0, and Multiwfn-3.8 packages of software. Its molecular geometry, bond angle, and bond length are computed theoretically. Vibrational assignments and PED values are calculated theoretically and were corroborated with experimental IR spectra to gain insight and knowledge about the structural details of <strong>BPHI</strong>. The theoretical determination of the electronic transitions along with photophysical properties for various mediums (viz., gas, acetonitrile, DMSO), including HOMO and LUMO energy gap are theoretically found from time-dependent—density functional theory (TD-DFT). Interpretation of the Fukui function helps in identifying the active sites in <strong>BPHI</strong>. To study the topology of <strong>BPHI</strong>, ELF maps (electron localization function) have been utilized. Alongside, detailed analyses of RDG (reduced density gradient) as well as LOL (localized orbital locator) are also carried out. Interactions pertaining to donor and acceptor moiety in <strong>BPHI</strong> are computed through natural bond analysis. MEP analysis is used to determine the bioactive site of <strong>BPHI</strong>. 4F5S crystal structure with respect to BSA protein was used for molecular docking with the help of the CB-dock software and docked results are visualized by Molegro molecular view software.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"44 9","pages":"Pages 6263-6283"},"PeriodicalIF":2.4,"publicationDate":"2024-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135678832","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-10-20DOI: 10.1080/10406638.2023.2271114
In this work new isoquinazoline derivatives were synthesized in excellent yields using three component reactions of isoquinoline or its derivatives, isothiocyanates, and 1-(6-amino-2-(prop-1-en-2-yl)benzofuran-5-yl)ethan-1-one in the presence of triethylamine (Et3N) under solvent-free conditions at room temperature. Also, the antioxidant activity of some synthesized isoquinazoline was studied using trapping of radical by DPPH and ferric reduction activity potential (FRAP) experiment. The short time of reaction, high yields of products, easy separation of products are some benefits of this procedure.
{"title":"Solvent-Free Green Synthesis of New Isoquinazoline Derivatives Using Three Component Reactions of Isothiocyanates","authors":"","doi":"10.1080/10406638.2023.2271114","DOIUrl":"10.1080/10406638.2023.2271114","url":null,"abstract":"<div><div>In this work new isoquinazoline derivatives were synthesized in excellent yields using three component reactions of isoquinoline or its derivatives, isothiocyanates, and 1-(6-amino-2-(prop-1-en-2-yl)benzofuran-5-yl)ethan-1-one in the presence of triethylamine (Et<sub>3</sub>N) under solvent-free conditions at room temperature. Also, the antioxidant activity of some synthesized isoquinazoline was studied using trapping of radical by DPPH and ferric reduction activity potential (FRAP) experiment. The short time of reaction, high yields of products, easy separation of products are some benefits of this procedure.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"44 9","pages":"Pages 6000-6013"},"PeriodicalIF":2.4,"publicationDate":"2024-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136376206","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-10-20DOI: 10.1080/10406638.2023.2270643
Dibenzocycloheptene antidepressants are tricyclic antidepressants (TCAs) that contain the dibenzocycloheptene moiety in their chemical structures. They are used to treat major depressive disorder, anxiety disorders, chronic pain, and addiction. Herein, we report the synthesis of a pure tricyclic antidepressant containing dibenzocycloheptene moiety named N-(5H-dibenzo[a,d][7]annulen-5-ylidene)-2-methylpropane-2-sulfinamide (3) in high chemical yield through condensing (R)-tert-butanesulfinamide with a dibenzosuberon ketone. Its structure is elucidated by employing the X-ray technique, NMR spectroscopy characterization, and DFT calculations at the B3LYP/6-31++G(d,p) level of theory. The geometrical parameters are relatively well reproduced, and the optimized and X-ray geometries are relatively well superimposed. The interconnects in the crystalline form of 3 were identified through the analysis of its Hirshfeld surface (HS) and fingerprint plots. The highest interatomic contacts were found between H…H of 58.2% and C.H of 30.6%. Further, the ADMET (absorption, distribution, metabolism, excretion, and toxicity) pharmacokinetics, and physicochemical properties of 3 were determined, which showed that 3 may act as a carbonic Anhydrase I inhibitor. The binding affinity of 3 into the binding site of carbonic Anhydrase I is investigated using a molecular docking study. It forms a stable complex into the binding site of CA I with a binding energy of −7.12 kcal/mol.
二苯并环庚烯抗抑郁药是一种化学结构中含有二苯并环庚烯分子的三环类抗抑郁药（TCAs）。它们被用于治疗重度抑郁症、焦虑症、慢性疼痛和成瘾。在本文中，我们报告了通过将(R)-叔丁基亚磺酰胺与二苯并环庚酮缩合，以高化学收率合成了一种含有二苯并环庚烯分子的纯三环抗抑郁剂，名为 N-(5H-二苯并[a,d][7]annulen-5-ylidene)-2-甲基丙烷-2-亚磺酰胺（3）。通过 X 射线技术、核磁共振光谱表征和 B3LYP/6-31++G(d,p) 理论水平的 DFT 计算，阐明了该化合物的结构。几何参数得到了较好的再现，优化后的几何图形与 X 射线几何图形的叠加效果较好。通过分析 3 的 Hirshfeld 表面（HS）和指纹图，确定了晶体中的相互连接。发现 H...H 之间的原子间接触最高，为 58.2%，C.H 为 30.6%。此外，还测定了 3 的 ADMET（吸收、分布、代谢、排泄和毒性）药代动力学和理化性质，结果表明 3 可能是一种碳酸酐酶 I 抑制剂。通过分子对接研究，考察了 3 与碳酸酐酶 I 结合位点的结合亲和力。它与碳酸酐酶 I 的结合部位形成了稳定的复合物，结合能为 -7.12 kcal/mol。
{"title":"Synthesis, X-Ray, Hirshfeld Surface, DFT, and Molecular Docking Investigation of N-(5H-Dibenzo[a,d][7]Annulen-5-Ylidene)-2-Methylpropane-2-Sulfinamide","authors":"","doi":"10.1080/10406638.2023.2270643","DOIUrl":"10.1080/10406638.2023.2270643","url":null,"abstract":"<div><div>Dibenzocycloheptene antidepressants are tricyclic antidepressants (TCAs) that contain the dibenzocycloheptene moiety in their chemical structures. They are used to treat major depressive disorder, anxiety disorders, chronic pain, and addiction. Herein, we report the synthesis of a pure tricyclic antidepressant containing dibenzocycloheptene moiety named N-(5H-dibenzo[a,d][7]annulen-5-ylidene)-2-methylpropane-2-sulfinamide (<strong>3</strong>) in high chemical yield through condensing (R)-tert-butanesulfinamide with a dibenzosuberon ketone. Its structure is elucidated by employing the X-ray technique, NMR spectroscopy characterization, and DFT calculations at the B3LYP/6-31++G(d,p) level of theory. The geometrical parameters are relatively well reproduced, and the optimized and X-ray geometries are relatively well superimposed. The interconnects in the crystalline form of <strong>3</strong> were identified through the analysis of its Hirshfeld surface (HS) and fingerprint plots. The highest interatomic contacts were found between H<sup>…</sup>H of 58.2% and C.H of 30.6%. Further, the ADMET (absorption, distribution, metabolism, excretion, and toxicity) pharmacokinetics, and physicochemical properties of <strong>3</strong> were determined, which showed that <strong>3</strong> may act as a carbonic Anhydrase I inhibitor. The binding affinity of <strong>3</strong> into the binding site of carbonic Anhydrase I is investigated using a molecular docking study. It forms a stable complex into the binding site of CA I with a binding energy of −7.12 kcal/mol.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"44 9","pages":"Pages 5914-5926"},"PeriodicalIF":2.4,"publicationDate":"2024-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135367285","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-10-20DOI: 10.1080/10406638.2023.2270762
A facile synthetic routes to access some new heterocyclic systems containing potent pharmacophoric groups such as pyrazole, pyrazolo[5,1-c]-1,2,4-triazine, 1,2,4-triazino[4,3-a]benzimidazole, and pyridine moieties linked to pyridine-carboxamide moiety are reported. Construction of the target compounds was achieved via reaction of 3-oxo-butanamides 1a,b with hydrazonoyl halides, heterocyclic diazonium salts, and malononitrile derivatives, respectively. The structures of the new products were confirmed by all possible spectral and elemental analyses. The antibacterial assessment showed that one product was moderately active against both K. pneumonia and S. aureus.
{"title":"Synthesis and Characterization of Some New Pyridine-Carboxamide Derivatives of Potential Biological Activities","authors":"","doi":"10.1080/10406638.2023.2270762","DOIUrl":"10.1080/10406638.2023.2270762","url":null,"abstract":"<div><div>A facile synthetic routes to access some new heterocyclic systems containing potent pharmacophoric groups such as pyrazole, pyrazolo[5,1-c]-1,2,4-triazine, 1,2,4-triazino[4,3-a]benzimidazole, and pyridine moieties linked to pyridine-carboxamide moiety are reported. Construction of the target compounds was achieved <em>via</em> reaction of 3-oxo-butanamides <strong>1a,b</strong> with hydrazonoyl halides, heterocyclic diazonium salts, and malononitrile derivatives, respectively. The structures of the new products were confirmed by all possible spectral and elemental analyses. The antibacterial assessment showed that one product was moderately active against both <em>K. pneumonia</em> and <em>S. aureus</em>.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"44 9","pages":"Pages 5927-5937"},"PeriodicalIF":2.4,"publicationDate":"2024-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135412860","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-10-20DOI: 10.1080/10406638.2023.2270115
This study was aimed to synthesize and characterize a series of novel bis(thiourea) compounds (1–3) featuring ortho phenylenediamine substitutions and assess their potential biological properties. A range of analytical and spectroscopic techniques, including elemental analyses, UV–visible, FT-IR, NMR, and mass, were employed to confirm successful compound synthesis. Single-crystal X-ray diffraction was utilized to validate their crystal structures. Density functional theory calculations were conducted to compare optimized molecular geometries with experimental data. Furthermore, various molecular properties were assessed, indicating the potential suitability of these compounds for nonlinear optical applications. The compounds were also evaluated for their anticancer activity against MCF-7, A549, and Vero cells, demonstrating promising results. Additionally, the antioxidant properties of these new compounds were investigated using 1,1-diphenyl-2-picrylhydrazyl in spectrophotometric analysis. Compound 3 displayed notable antioxidant activity, evaluated in comparison with the standard drug ascorbic acid. In summary, this research introduces a promising series of compounds with potential applications in medicine and material science, without delving into specific numerical results and computational intricacies.
本研究旨在合成和表征一系列以正交苯二胺取代为特征的新型双（硫脲）化合物（1-3），并评估其潜在的生物特性。研究人员采用了一系列分析和光谱技术，包括元素分析、紫外可见光、傅立叶变换红外光谱、核磁共振和质量分析，以确认化合物的成功合成。利用单晶 X 射线衍射验证了它们的晶体结构。通过密度泛函理论计算，将优化后的分子几何结构与实验数据进行了比较。此外，还对各种分子特性进行了评估，结果表明这些化合物可能适用于非线性光学应用。此外，还评估了这些化合物对 MCF-7、A549 和 Vero 细胞的抗癌活性，结果表明这些化合物具有良好的抗癌活性。此外，还使用 1,1-二苯基-2-苦基肼进行分光光度分析，研究了这些新化合物的抗氧化特性。与标准药物抗坏血酸相比，化合物 3 显示出显著的抗氧化活性。总之，这项研究介绍了一系列在医学和材料科学领域具有潜在应用前景的化合物，而没有深入探讨具体的数值结果和复杂的计算方法。
{"title":"Synthesis, Characterization, and Biological Evaluation of Bis(Aroyl Thiourea) Derivatives: Insights into Their Potential Applications through DFT Analysis","authors":"","doi":"10.1080/10406638.2023.2270115","DOIUrl":"10.1080/10406638.2023.2270115","url":null,"abstract":"<div><div>This study was aimed to synthesize and characterize a series of novel bis(thiourea) compounds (<strong>1</strong>–<strong>3</strong>) featuring ortho phenylenediamine substitutions and assess their potential biological properties. A range of analytical and spectroscopic techniques, including elemental analyses, UV–visible, FT-IR, NMR, and mass, were employed to confirm successful compound synthesis. Single-crystal X-ray diffraction was utilized to validate their crystal structures. Density functional theory calculations were conducted to compare optimized molecular geometries with experimental data. Furthermore, various molecular properties were assessed, indicating the potential suitability of these compounds for nonlinear optical applications. The compounds were also evaluated for their anticancer activity against MCF-7, A549, and Vero cells, demonstrating promising results. Additionally, the antioxidant properties of these new compounds were investigated using 1,1-diphenyl-2-picrylhydrazyl in spectrophotometric analysis. Compound <strong>3</strong> displayed notable antioxidant activity, evaluated in comparison with the standard drug ascorbic acid. In summary, this research introduces a promising series of compounds with potential applications in medicine and material science, without delving into specific numerical results and computational intricacies.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"44 9","pages":"Pages 5768-5783"},"PeriodicalIF":2.4,"publicationDate":"2024-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135873058","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-10-20DOI: 10.1080/10406638.2023.2274473
Porphyrazine and tetrakis porphyrazine are organic compounds with intricate ring structures. They are made up of four indole rings that fuse together to form a larger cyclic structure. These structures have been extensively studied in physics and chemistry. They exhibit unique electronic and optical properties due to their highly conjugated systems. In several scientific domains, they are used as the building blocks for functional materials, molecular electronics, sensors, and catalysis. In order to derive a topological index from data, molecules are represented as graphs, with atoms acting as nodes and bonds acting as edges. There are many different techniques and algorithms that can be used to determine the topological index. We have used the reverse degree-based methodology for the mentioned structures. Reverse degree-based topological indices evaluate the structural complexity and stability of chemical compounds by adding the reversed atom degree sequence to their molecular networks. In this study, we calculated the reverse degree-based topological indices like the reverse redefined Zagreb indices, the reverse forgotten index, the reverse hyper-Zagreb index, the reverse Balaban index, the reverse atom bond connectivity index, the reverse geometric arithmetic index, and the reverse general Randić index for porphyrazine and tetrakis porphyrazine networks. This research advances our knowledge of the fundamental laws of physics and chemistry by illuminating the complex interrelationships between molecular structure, biological interactions, and chemical reactivity.
{"title":"Topological Descriptors of Molecular Networks via Reverse Degree","authors":"","doi":"10.1080/10406638.2023.2274473","DOIUrl":"10.1080/10406638.2023.2274473","url":null,"abstract":"<div><div>Porphyrazine and tetrakis porphyrazine are organic compounds with intricate ring structures. They are made up of four indole rings that fuse together to form a larger cyclic structure. These structures have been extensively studied in physics and chemistry. They exhibit unique electronic and optical properties due to their highly conjugated systems. In several scientific domains, they are used as the building blocks for functional materials, molecular electronics, sensors, and catalysis. In order to derive a topological index from data, molecules are represented as graphs, with atoms acting as nodes and bonds acting as edges. There are many different techniques and algorithms that can be used to determine the topological index. We have used the reverse degree-based methodology for the mentioned structures. Reverse degree-based topological indices evaluate the structural complexity and stability of chemical compounds by adding the reversed atom degree sequence to their molecular networks. In this study, we calculated the reverse degree-based topological indices like the reverse redefined Zagreb indices, the reverse forgotten index, the reverse hyper-Zagreb index, the reverse Balaban index, the reverse atom bond connectivity index, the reverse geometric arithmetic index, and the reverse general Randić index for porphyrazine <span><math><mrow><mo>(</mo><mrow><msub><mrow><mi>P</mi></mrow><mi>z</mi></msub></mrow><mo>)</mo></mrow></math></span> and tetrakis porphyrazine <span><math><mrow><mo>(</mo><mi>T</mi><mrow><msub><mrow><mi>P</mi></mrow><mi>z</mi></msub></mrow><mo>)</mo></mrow></math></span> networks. This research advances our knowledge of the fundamental laws of physics and chemistry by illuminating the complex interrelationships between molecular structure, biological interactions, and chemical reactivity.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"44 9","pages":"Pages 6165-6187"},"PeriodicalIF":2.4,"publicationDate":"2024-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136105961","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-10-20DOI: 10.1080/10406638.2023.2276244
Acenes or polyacenes are a group of organic compounds and polycyclic aromatic hydrocarbons consisting of benzene rings that are linearly fused. They are also the building blocks of nanotubes and graphene and follow the general molecular formula Due to the applications of polyacenes in optoelectronics, they are interesting for chemical and electrical engineering researchers. In this article, the general formulas for distance-based topological indices of Szeged, Mostar, and Padmakar-Ivan are determined by SMP-polynomials, which do not require edge counting and this formula work only by having the number of benzene rings in the composition of polyacenes.
{"title":"Calculation of Topological Indices Based on the Distance of Polyacenes Without Edge Counting","authors":"","doi":"10.1080/10406638.2023.2276244","DOIUrl":"10.1080/10406638.2023.2276244","url":null,"abstract":"<div><div>Acenes or polyacenes are a group of organic compounds and polycyclic aromatic hydrocarbons consisting of benzene <span><math><mrow><mo>(</mo><mrow><msub><mrow><mi>C</mi></mrow><mn>6</mn></msub></mrow><mrow><msub><mrow><mi>H</mi></mrow><mn>6</mn></msub></mrow><mo>)</mo></mrow></math></span> rings that are linearly fused. They are also the building blocks of nanotubes and graphene and follow the general molecular formula <span><math><mrow><mrow><msub><mrow><mi>C</mi></mrow><mrow><mn>4</mn><mi>n</mi><mo>+</mo><mn>2</mn></mrow></msub></mrow><mrow><msub><mrow><mi>H</mi></mrow><mrow><mn>2</mn><mi>n</mi><mo>+</mo><mn>4</mn></mrow></msub></mrow></mrow><mo>.</mo></math></span> Due to the applications of polyacenes in optoelectronics, they are interesting for chemical and electrical engineering researchers. In this article, the general formulas for distance-based topological indices of Szeged, Mostar, and Padmakar-Ivan are determined by SMP-polynomials, which do not require edge counting and this formula work only by having the number of benzene rings in the composition of polyacenes.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"44 9","pages":"Pages 6302-6313"},"PeriodicalIF":2.4,"publicationDate":"2024-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138504146","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-10-20DOI: 10.1080/10406638.2023.2276237
A series of new 4-hydroxy-2-thioxo-4-trifluoromethyl-hexahydro-pyrimidin-5-yl]-p-tolyl-methanone derivatives were synthesized through one-pot three-component method using 4,4,4-trifluoro-1-p-tolyl-butane-1,3-dione, thiourea, and various substituted benzaldehydes. The structures of newly synthesized products were elucidated by spectroscopic studies such as IR, NMR (proton and carbon), mass spectra, and elemental analyses. The final products were screened for their antioxidant activity, anti-inflammatory activity against LPS-induced cell death in RAW 264.7 macrophage cell lines, antibacterial and antifungal activity using in vitro methods. The results revealed that the compounds such as 10e and 10i against DPPH and H2O2; 10a, 10e, 10h, and 10i against LPS induced inflammation in RAW 264.7 cell lines; 10a, 10b, 10c, 10d, and 10e against all the microbial strains tested have exhibited higher content of activity in vitro than the rest of the title compounds when compared to the standard drugs. In overall, 10a, and 10e have shown the most promising activity against all the systems tested. Hence, among all the title compounds, at least a few will stand as next generation antioxidant, anti-inflammatory and antimicrobial agents in future.
使用 4,4,4-三氟-1-对甲苯基丁烷-1,3-二酮、硫脲和各种取代的苯甲醛，通过一锅三组分法合成了一系列新的 4-羟基-2-硫酮-4-三氟甲基-六氢嘧啶-5-基]-对甲苯基甲酮衍生物。通过红外光谱、核磁共振（质子和碳）、质谱和元素分析等光谱研究，阐明了新合成产物的结构。采用体外方法筛选了最终产物的抗氧化活性、抗 LPS 诱导的 RAW 264.7 巨噬细胞系细胞死亡的抗炎活性、抗菌和抗真菌活性。结果表明，与标准药物相比，10e 和 10i 等化合物对 DPPH 和 H2O2 的抗性；10a、10e、10h 和 10i 对 RAW 264.7 细胞系中 LPS 诱导的炎症的抗性；10a、10b、10c、10d 和 10e 对所有受试微生物菌株的抗性，在体外表现出比其他标题化合物更高的活性含量。总的来说，10a 和 10e 对所有受试系统都表现出了最有希望的活性。因此，在所有标题化合物中，至少有几种将来会成为下一代抗氧化、抗炎和抗菌剂。
{"title":"Design, Synthesis and Biological Evaluation of 4-Hydroxy-2-Thioxo-4-Trifluoromethyl-Hexahydro-Pyrimidin-5-yl]-p-Tolyl-Methanone Derivatives as Potent Anti-Inflammatory and Antimicrobial Agents","authors":"","doi":"10.1080/10406638.2023.2276237","DOIUrl":"10.1080/10406638.2023.2276237","url":null,"abstract":"<div><div>A series of new 4-hydroxy-2-thioxo-4-trifluoromethyl-hexahydro-pyrimidin-5-yl]-<em>p</em>-tolyl-methanone derivatives were synthesized through one-pot three-component method using 4,4,4-trifluoro-1-<em>p</em>-tolyl-butane-1,3-dione, thiourea, and various substituted benzaldehydes. The structures of newly synthesized products were elucidated by spectroscopic studies such as IR, NMR (proton and carbon), mass spectra, and elemental analyses. The final products were screened for their antioxidant activity, anti-inflammatory activity against LPS-induced cell death in RAW 264.7 macrophage cell lines, antibacterial and antifungal activity using <em>in vitro</em> methods. The results revealed that the compounds such as <strong>10e</strong> and <strong>10i</strong> against DPPH and H<sub>2</sub>O<sub>2</sub>; <strong>10a</strong>, <strong>10e</strong>, <strong>10h,</strong> and <strong>10i</strong> against LPS induced inflammation in RAW 264.7 cell lines; <strong>10a</strong>, <strong>10b</strong>, <strong>10c</strong>, <strong>10d,</strong> and <strong>10e</strong> against all the microbial strains tested have exhibited higher content of activity <em>in vitro</em> than the rest of the title compounds when compared to the standard drugs. In overall, <strong>10a,</strong> and <strong>10e</strong> have shown the most promising activity against all the systems tested. Hence, among all the title compounds, at least a few will stand as next generation antioxidant, anti-inflammatory and antimicrobial agents in future.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"44 9","pages":"Pages 6198-6212"},"PeriodicalIF":2.4,"publicationDate":"2024-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135326251","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-10-20DOI: 10.1080/10406638.2023.2273910
This study reveals that the synthesis of a novel heterogeneous gaur gum-supported DABCO functionalized nickel(II)catalyst and its application for the synthesis of 2-amino-3-cyano-7-hydroxy-4H-chromenes. The synthesized GG@Ni(II) catalyst was characterized by FT-IR, XRD, EDX, and SEM techniques. The catalytic activities of this synthesized heterogeneous catalyst were examined in one-pot multicomponent synthesis of chromene derivatives under ultrasonic condition. A simple, benign and highly efficient ultrasound-mediated route was designed to produce chromene derivatives via one-pot, multicomponent reaction of aldehyde, malononitrile, and resorcinol at room temperature. The ultrasound-mediated synthetic route was studied here exhibits some remarkable advantages such as short reaction times, green reaction conditions, operational simplicity, high yields, and easy work-up and purification steps. In addition to this interestingly found that there was unnoticeable loss of reactivity when the catalyst was quantitatively recovered from the reaction medium and recycled up to five times.
本研究揭示了一种新型异相牛胶支撑 DABCO 功能化镍（II）催化剂的合成及其在 2-氨基-3-氰基-7-羟基-4H-苯合成中的应用。合成的 GG@Ni(II) 催化剂通过 FT-IR、XRD、EDX 和 SEM 技术进行了表征。在超声波条件下，在一锅多组分合成铬烯衍生物的过程中考察了这种合成异相催化剂的催化活性。在室温下，通过醛、丙二腈和间苯二酚的单锅多组分反应，设计了一条简单、良性和高效的超声介导路线来生产铬烯衍生物。所研究的超声介导合成路线具有反应时间短、反应条件绿色环保、操作简单、产率高、易于操作和纯化等显著优点。此外，有趣的是，从反应介质中定量回收催化剂并循环使用多达五次后，反应活性也没有明显下降。
{"title":"Embedded Nickel Complex on Naturally Biodegradable Gaur Gum: Catalytic Application for the Green Synthesis of 2-Amino-3-Cyano-7-Hydroxy-4H-Chromenes","authors":"","doi":"10.1080/10406638.2023.2273910","DOIUrl":"10.1080/10406638.2023.2273910","url":null,"abstract":"<div><div>This study reveals that the synthesis of a novel heterogeneous gaur gum-supported DABCO functionalized nickel(II)catalyst and its application for the synthesis of 2-amino-3-cyano-7-hydroxy-4H-chromenes. The synthesized GG@Ni(II) catalyst was characterized by FT-IR, XRD, EDX, and SEM techniques. The catalytic activities of this synthesized heterogeneous catalyst were examined in one-pot multicomponent synthesis of chromene derivatives under ultrasonic condition. A simple, benign and highly efficient ultrasound-mediated route was designed to produce chromene derivatives <em>via</em> one-pot, multicomponent reaction of aldehyde, malononitrile, and resorcinol at room temperature. The ultrasound-mediated synthetic route was studied here exhibits some remarkable advantages such as short reaction times, green reaction conditions, operational simplicity, high yields, and easy work-up and purification steps. In addition to this interestingly found that there was unnoticeable loss of reactivity when the catalyst was quantitatively recovered from the reaction medium and recycled up to five times.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"44 9","pages":"Pages 6152-6164"},"PeriodicalIF":2.4,"publicationDate":"2024-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135813647","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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