Polycyclic Aromatic Compounds最新文献

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Novel MCRs of Isatins: Green Synthesis and Theoretical Study of Novel Thiazinoazepines 新型异汀类药物的 MCRs：新型噻嗪类药物的绿色合成与理论研究

IF 2.4 3区化学 Q2 CHEMISTRY, ORGANIC

Polycyclic Aromatic Compounds

Pub Date : 2025-02-07 DOI: 10.1080/10406638.2024.2404223

Fahimeh Alirezapour , Fatemeh Sheikholeslami-Farahani , Majid Moradian , Maryam Ghazvini

This study examined the utilization of an intricate procedure including isatin, α-haloketones, electron-deficient acetylenic chemicals, ammonium acetate, and isothiocyanates in an aqueous solution at standard room temperature. The objective was to produce new thiazinoazepine compounds with substantial yields. The synthesized thiazinoazepines possess NH functional groups with acidic protons and exhibit significant antioxidant action. The synthesized compounds demonstrated antibacterial efficacy against both Gram-positive and Gram-negative bacteria, as evaluated by the disk diffusion method. Quantum chemical methods based on density functional theory have been employed to improve understanding of reaction mechanisms. The employed methodology for the synthesis of thiazinoazepines offers numerous benefits, such as swift reaction kinetics, exceptional product yield, and uncomplicated product isolation.

引用次数: 0

One Pot Synthesis of Thiopyrimidine Derivatives from Lignin Reproductions by Microwave-Assisted Ultrasonic Microscopy with DFT Description for Clarifying the Mass Spectrum

IF 2.4 3区化学 Q2 CHEMISTRY, ORGANIC

Polycyclic Aromatic Compounds

Pub Date : 2025-02-07 DOI: 10.1080/10406638.2024.2401581

Ayman M. Algohary , Youssef O. Al-Ghamdi , Manal A. Babaker , Sameh A. Rizk

In this work, an efficient and sustainable procedure for the one-pot synthesis of thiopyrimidine derivatives starting 1,3-diketone cut off β-O-4 lignin precursors to create anticancer agents. Microwave-ultrasonic assisted lignin extract in accessing various heterocyclic precursors such as pyrimidine, pyridine, and thiophene moieties. The results designated the ultrasonic-assisted microwave significantly accelerated synthesis with reduced time. We have diversely prolonged to tight-binding approaches to the electron ionization mass spectrometry with quantum stimulation (DFT/EIMS) to examine electron ionization mass spectra correlated to the experiment. Moreover, DFT/EIMS provides into the mechanism of the reaction of mass spectra trials. It cabins on the fragmentation method to raise the challenging bond breaking and structural rearrangements. The quantum chemical process for effective precursors of a mass spectrum is exactness required and discussed. Foremost fragmentation designs are studied and related to experimental data of the pyrimidin-thione derivatives and their glycosides.

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引用次数: 0

Design, Synthesis and In-Vitro Antimicrobial and Cytotoxic Activity Screening of 5-Carboxamide Substituted 3, 4-Dihydropyrimidine-2 (1H) Ones 5-甲酰胺取代的 3, 4-二氢嘧啶-2 (1H) 烯的设计、合成和体外抗菌及细胞毒活性筛选

IF 2.4 3区化学 Q2 CHEMISTRY, ORGANIC

Polycyclic Aromatic Compounds

Pub Date : 2025-02-07 DOI: 10.1080/10406638.2024.2403546

Fereshteh Soleimani Zar , Karim A. Dilmaghani , Yasin Sarveahrabi

This paper describes the synthesis and in vitro biological evaluation of new compounds designated as 5(a-h) and 8(a-f). These compounds were synthesized by the reaction of thiazole derivative (3) or thiadiazole derivative (7) with urea and various aromatic aldehydes 4(a-h) in ethanol. The structures of the synthesized compounds were checked by IR,¹H,¹³C NMR, and Mass spectroscopy. The antibacterial and antifungal activities of the compounds were evaluated against Escherichia coli (Gram-negative), Staphylococcus aureus (Gram-positive), and Candida albicans (fungus) using agar well diffusion, minimum inhibitory concentration (MIC), and minimum bactericidal/fungicidal concentration methods. The cytotoxic activities of these compounds against HT-29 and A-549 cancer cell lines were assessed in vitro by the MTT method. Our studies showed compounds 8c and 8f to have the most expressed antibacterial activity against S. aureus, while compounds 8c and 8d were the most potent against E. coli. Compounds 5h and 8e showed the highest antifungal activity against C. albicans, and compound 5f showed the most potent activity against the tested cancer cell lines.

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引用次数: 0

Photodegradation of Polycyclic Aromatic Hydrocarbons Under Visible Light Using Modified g-C3N4 as Photocatalyst, Spectroscopic Studies 使用改性 g-C3N4 作为光催化剂在可见光下光降解多环芳烃的光谱研究

IF 2.4 3区化学 Q2 CHEMISTRY, ORGANIC

Polycyclic Aromatic Compounds

Pub Date : 2025-02-07 DOI: 10.1080/10406638.2024.2399538

Abdolraouf Samadi-Maybodi , Samara Oudah Hammood

In this work, visible light was used for the photodegradation of polycyclic aromatic hydrocarbons (PAHs) using graphitic carbon nitride (g-C₃N₄) and it was modified as a photocatalyst. Modification of g-C₃N₄ was performed using SDS, MIL-101, and TiO₂. The UV–Vis spectroscopy, XRD, and FTIR spectrometry were applied for characterization. The photodegradation of pyrene and anthracene was investigated using the photocatalyst. Results indicated that the modified photocatalytic has better photocatalytic properties than that unmodified due to the more surface area and better optical properties of the former_. Results also revealed that the photodegradation efficiency significantly improved by using g-C₃N₄@TiO₂ so that it degrades about 95% of the pyrene molecules within 12 h. While g-C₃N₄@ SDS and g-C₃N₄@ MIL-101 are degraded very low (below 10%) under the same circumstances. The LED lamp (8 W) was used as a source of radiation. Photodegradation of anthracene was also investigated; results revealed that the anthracene is degraded more quickly than the pyrene, so that after 6 h about 98% of anthracene is decomposed. The mechanism of photodegradation was discussed.

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引用次数: 0

Gram-Scalable Solvent-Free One-Pot Three-Component Synthesis of 2-Arylamino-3-Cyanopyridines

IF 2.4 3区化学 Q2 CHEMISTRY, ORGANIC

Polycyclic Aromatic Compounds

Pub Date : 2025-02-07 DOI: 10.1080/10406638.2024.2401029

Afsaneh Zonouzi , Fatemeh Hosseinzadeh

Organic compounds that can show fluorescence are utilized for numerous applications. Scalable synthetic routes for such compounds are a great part of academic as well as technological investigations in this area. In addition to fluorescent properties, pyridine compounds have been proven for other applications, especially in biological studies. A one-pot synthetic procedure is presented and 16 (14 new) compounds of the 2-arylamino-3-cyanopiridine family are being reported for the first time. Analytical methods including CHN, NMR (¹H and ¹³C), IR, and MS were used to characterize the newly reported compounds. They all show blue to green fluorescence when irradiated with UV light. A scalable approach is also presented with more than 95% yield for obtaining these compounds with a fairly facile workup.

引用次数: 0

Role of GA, AG and R in Structure-Property Modelling

IF 2.4 3区化学 Q2 CHEMISTRY, ORGANIC

Polycyclic Aromatic Compounds

Pub Date : 2025-02-07 DOI: 10.1080/10406638.2024.2405526

Sourav Mondal , Da-yeon Huh , Kinkar Chandra Das

Molecular descriptors are essential tools that bridge the gap between chemical structures and their properties. Among these, the Randić index (R), geometric-arithmetic index (GA), and arithmetic-geometric index (AG) are well-established. However, the relationships between these descriptors, particularly the gaps

GA - R

and

AG - R,

have not been extensively explored. This study investigates the impact of these descriptor gaps on chemical graph theory. Our findings reveal that the differences

GA - R

and

AG - R

provide unique insights into the structure-property modeling of molecules, particularly outperforming AG, GA, R, and other known descriptors for alkanes. Polycyclic aromatic compounds (PACs) are organic molecules composed of multiple fused aromatic rings. PACs are of significant environmental concern due to their persistence and potential toxicity, including carcinogenic properties. The effectiveness of

GA - R

and

AG - R

is observed to be strong in structure-property modeling for some polycyclic aromatic compounds. Additionally,

GA - R

and

AG - R

are recognized as important descriptors for various pharmaceutical compounds employed in treating malignant diseases.

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引用次数: 0

Experimental and Theoretical Studies for Noncovalent Interactions Analysis of 2-Phenyl Imidazole Derivative: Perspective for Anti-Inflammatory Activity 2- 苯基咪唑衍生物非共价相互作用分析的实验和理论研究：抗炎活性展望

IF 2.4 3区化学 Q2 CHEMISTRY, ORGANIC

Polycyclic Aromatic Compounds

Pub Date : 2025-02-07 DOI: 10.1080/10406638.2024.2403543

Manima Mishra , Amit Jaiswal , Murli Dhar Mitra , Ranjeet Kumar

Synthesis of 2-Phenyl imidazole derivative has been carried out for the studies of quantitative non-covalent interactions and anti-inflammatory activity. Hirshfeld surface analysis, crystal structure, and non-covalent interaction computation have all been used to do quantitative investigations of non-covalent interactions. The intermolecular interactions calculations have been done with crystalexplorer 17. Further, anti-inflammatory activities of synthesized molecules were evaluated by molecular docking studies through autodock vina and in-vivo studies through carrageenan rat model. The molecular docking and in-vivo studies revealed that all molecules have shown significant anti-inflammatory activity, compared to standard drugs nimesulide.

引用次数: 0

Halloysite Nanotube Modified (CuO@HNTs-SO3H) Novel Heterogeneous Catalyst for One-Pot Synthesis of Tetrahydrobenzo[ɑ]Xanthen-11-One 用于一锅合成四氢苯并[ɑ]氧杂蒽-11-酮的霍洛石纳米管修饰（CuO@HNTs-SO3H）新型异相催化剂

IF 2.4 3区化学 Q2 CHEMISTRY, ORGANIC

Polycyclic Aromatic Compounds

Pub Date : 2025-02-07 DOI: 10.1080/10406638.2024.2405527

Vitisha Vikhe , Dilip Aute , Vijay Kadnor , Gopinath Shirole , Bhagwat Uphade , Anil Gadhave

In this study, CuO@HNTs-SO3H was investigated as a novel eco-friendly heterogeneous solid acid catalyst prepared by straightforward co-precipitation method. Thus, the cost-effective CuO NPs was used to modify halloysite nanotubes initially, which were subsequently further functionalized with sulfonic acid. The prepared catalyst was analyzed by means of FT-IR, XRD, EDX, SEM and TGA methods. Its catalytic activity is investigated in the solvent-free one-pot condensation of various aromatic aldehydes, dimedone, and β-naphthol to produce tetrahydrobenzo[a]xanthen-11-one derivatives. A few benefits of the discovered method are its simple process, quick reaction time, high yields (96%), affordable cost, and the catalyst ability to be reused without losing its activity.

引用次数: 0

Molecular Investigations of Novel Pyrano[2,3-c]Pyrazole Congeners as Potential HCoV-229E Inhibitors: synthesis, Molecular Modeling, 3D QSAR, and ADMET Screening

IF 2.4 3区化学 Q2 CHEMISTRY, ORGANIC

Polycyclic Aromatic Compounds

Pub Date : 2025-02-07 DOI: 10.1080/10406638.2024.2403544

Mohamed G. Abouelenein , Aliaa H. El-boghdady , Hadeer M. Ali , Mohamed A. Said

The ongoing global pandemic caused by viral pathogens like SARS-CoV-2 (COVID-19) underscores that viral transmission is not confined by geographical boundaries. Thus, the development of novel antiviral therapies is critical to mitigate this crisis. Pyranopyrazoles have gained significant attention in medicinal chemistry due to their bioactive properties. In this study, we present a new series of pyranopyrazoles and their annulated derivatives, which were assessed for antiviral activity using a validated QSAR model and tested for their inhibitory effects against the viral 3CLpro enzyme. The findings were corroborated by various in silico techniques, including molecular docking, molecular dynamics simulations, and DFT calculations. Additionally, ADME studies were conducted to evaluate the pharmacokinetics and pharmacodynamics of the novel lead compound 2. These investigations identified a series of metabolically stable pyranopyrazoles and their annulated derivatives as effective inhibitors of the SARS-CoV-2 3CLpro enzyme, offering a promising therapeutic option for COVID-19. We believe that pyranopyrazoles warrant further evaluation and chemical optimization for potential use in COVID-19 treatment.

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引用次数: 0

Insight into the Binding Interaction Mechanism of the Ligand M1069 with Human Serum Albumin and A2A Adenosine Receptor—A Biophysical Approach 揭示配体 M1069 与人血清白蛋白和 A2A 腺苷受体的结合相互作用机制--一种生物物理方法

IF 2.4 3区化学 Q2 CHEMISTRY, ORGANIC

Polycyclic Aromatic Compounds

Pub Date : 2025-02-07 DOI: 10.1080/10406638.2024.2399536

Shajith Ahamed Azees , Rupavarshini Manoharan , Navaneeth Alanthata Govindan , Bernet Shano Leon , Karthikeyan Subramani

The study focuses on M1069, a promising drug for solid tumors functioning as an A2A adenosine receptor antagonist. Herein, we investigate the binding mechanism of the drug molecule M1069 by employing computational techniques to draw comparisons with Human serum albumin (HSA), shedding light on the intricate interactions between M1069 and its target as well. The molecular docking results suggest that the drug molecule binds very well with the HSA protein when compared to A2AAR with the docking score of −7.02 kcal/mol. To substantiate the molecular interactions between the drug and the protein structure, comprehensive molecular dynamic simulations were performed for a period of 100 ns. This approach facilitated an in-depth analysis of the dynamic relationships and behaviors between the drug and the protein, offering valuable insights into their intermolecular dynamics and stability. Subsequently, DFT analysis is conducted to assess the inhibitory efficacy of the drug, employing the B3LYP technique. Additionally, an investigation into the pharmacological ADMET parameters of the drug molecule resulted in gastrointestinal absorption. These outcomes contribute to a better understanding of the interaction dynamics between the drug and the proteins, providing valuable insights that can enhance the drug discovery process.

这项研究的重点是M1069，它是一种治疗实体瘤的有前途的药物，具有A2A腺苷受体拮抗剂的功能。在本研究中，我们通过采用...

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Polycyclic Aromatic Compounds

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