Polycyclic Aromatic Compounds最新文献_第9页

Computational Analysis on Molecular Stability and Binding Affinity of 3-(Aminothiazolyl)Quinolone Derivative as Multitargeting Antibacterial Agents through Ab Initio Methods and Molecular Docking 通过 Ab Initio 方法和分子对接计算分析 3-(氨基噻唑基)喹诺酮衍生物作为多靶点抗菌剂的分子稳定性和结合亲和力

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-10-20 DOI: 10.1080/10406638.2023.2270123

{"title":"Computational Analysis on Molecular Stability and Binding Affinity of 3-(Aminothiazolyl)Quinolone Derivative as Multitargeting Antibacterial Agents through Ab Initio Methods and Molecular Docking","authors":"","doi":"10.1080/10406638.2023.2270123","DOIUrl":"10.1080/10406638.2023.2270123","url":null,"abstract":"<div><div>The present study deals with the application of ab initio method using density functional theory (DFT) at M06-2X/6-311++G(d,p) to characterize the considered molecule completely. Though the anti-bacterial activity of the 3-(amino thiazolyl)quinolone derivatives was studied, the effects of intermolecular hydrogen bonding on chemical and biological processes remain unexplored or have not been thoroughly investigated so far. Investigations into non-covalent interactions were carried out using the reduced density gradient methodology and the quantum theory of atoms in molecules. An electron localization function was used to investigate the electronic vicinity of each atom in a molecule. Natural bond orbital analysis was used to determine the correlated stabilization energies for the intermolecular hydrogen bonds (H-bonds) that are responsible for the molecular stability of the dimer structure. The electrophilic and nucleophilic sites were predicted using the molecular electrostatic potential. The density of states and partial density of states were also used to represent the frontier molecular orbitals. The inhibitory activities of the compound with different classes of bacteria were also investigated using molecular docking simulation.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"44 9","pages":"Pages 5829-5850"},"PeriodicalIF":2.4,"publicationDate":"2024-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135218206","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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Anticancer and anti-Inflammatory Activities of Garcinol and Its Analogs 加西诺及其类似物的抗癌和抗炎活性

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-10-20 DOI: 10.1080/10406638.2023.2270116

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Design, Synthesis, Spectral Analysis, Drug Likeness Prediction, and Molecular Docking Investigations of New Naphtho[2,1-b]Furan Encompassing Pyrimidines as Potential Antimicrobial Agents 作为潜在抗菌剂的新型萘并[2,1-b]呋喃嘧啶的设计、合成、光谱分析、药物相似性预测和分子对接研究

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-10-20 DOI: 10.1080/10406638.2023.2272012

{"title":"Design, Synthesis, Spectral Analysis, Drug Likeness Prediction, and Molecular Docking Investigations of New Naphtho[2,1-b]Furan Encompassing Pyrimidines as Potential Antimicrobial Agents","authors":"","doi":"10.1080/10406638.2023.2272012","DOIUrl":"10.1080/10406638.2023.2272012","url":null,"abstract":"<div><div>In view of the extremely important biological and medicinal properties of napthofurans, the synthesis of these heterocycles has fascinated the interest of medicinal and organic chemists. Keeping this in mind, we herein report the synthesis and antimicrobial evaluation of 4-N-aryl-naphtho[2,1-b]furo[3,2-d] pyrimidines 5 (a–l). Structures of these synthesized compounds were confirmed by spectral analysis like IR, NMR, and Mass spectrometry. The in vitro antimicrobial activities were reported for all the compounds 5 (a–l). The compounds 5e and 5f exhibited excellent antibacterial, antifungal, and antidermatophytic activities against tested pathogens at MIC 3.125, and 3.125 µg/mL, respectively. Furthermore, molecular docking studies of these compounds against S. aureus tyrosyl-tRNA synthetase (PDB ID: 1JIJ), S. aureus Gyrase (PDB ID: 2XCT), and SARS-CoV-2 Omicron (PDB ID: 7TOB), revealed the potential binding mode of the ligands to the site of the appropriate targets. Finally, drug-likeness and structure-activity relationship studies were also disclosed.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"44 9","pages":"Pages 6042-6063"},"PeriodicalIF":2.4,"publicationDate":"2024-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136157106","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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Synthesis, Anti-Proliferative Activity, DFT and Docking Studies of Some Novel Chloroquinoline-Based Heterocycles 一些新型氯喹啉基杂环的合成、抗增殖活性、DFT 和 Docking 研究

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-10-20 DOI: 10.1080/10406638.2023.2271112

{"title":"Synthesis, Anti-Proliferative Activity, DFT and Docking Studies of Some Novel Chloroquinoline-Based Heterocycles","authors":"","doi":"10.1080/10406638.2023.2271112","DOIUrl":"10.1080/10406638.2023.2271112","url":null,"abstract":"<div><div>Cancer is one of the leading causes of death. Quinoline is well known as one of the most potent pharmaceutically active scaffolds with remarkable pharmacological properties. So, in this article, we focused our efforts on the utility of the key scaffold N′-(1-(4-((7-chloroquinolin-4-yl)amino)phenyl)ethylidene)-2-cyanoacetohydrazide (5) in the synthesis of their novel heterocyclic compounds with potential as anticancer agents. Based on these preliminary screening results against four different human cancer cell lines (HepG2, MCF-7, HCT-116, and PC-3). Gratifyingly, compounds 9 and 16 showed the highest anticancer activity. Adenosine A2B receptor (A2BAR) was found to be the probable cellular target for both promising candidate compounds 9 and 16. The docking study of tested compounds 9 and 16 revealed that they bind more strongly to the A2BAR as compared to that of its co-crystalized ligand, suggesting that the anticancer activities of the tested compounds may be related to their ability to block the A2BAR receptor signaling in cancer cells, leading to cell death. Computational studies and countersurfaces of the novel compounds helped us clarify and interpret the compounds that have high and low anticancer activity. Noteworthy, the results of these studies are approximately compatible with what was done in vitro.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"44 9","pages":"Pages 5951-5982"},"PeriodicalIF":2.4,"publicationDate":"2024-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"134909692","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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Design, Characterization and Antimicrobial Efficiency of Novel Annulated Furo[3'',2'':6',7']Chromeno[3',4':4,5]Furo [3,2-b]Pyridines 新型环状呋喃并[3'',2'':6',7']色并[3',4':4,5]呋喃并[3,2-b]吡啶的设计、表征和抗菌效率

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-10-20 DOI: 10.1080/10406638.2023.2270119

{"title":"Design, Characterization and Antimicrobial Efficiency of Novel Annulated Furo[3'',2'':6',7']Chromeno[3',4':4,5]Furo [3,2-b]Pyridines","authors":"","doi":"10.1080/10406638.2023.2270119","DOIUrl":"10.1080/10406638.2023.2270119","url":null,"abstract":"<div><div>The principle approach of the present study is directed to find an appropriate technique to create a new category of multi-fused compounds including furo[3,2-g]chromenes. The novel 2-acetyl-3-amino-6,10-dimethoxy-4-oxo-4H-difuro[3,2-c:3′,2′-g]chromene (3) was efficiently synthesized and utilized as a key intermediate to build a new class of multi-fused compounds namely furo[3′′,2′′:6′,7′]chromeno[3′,4′:4,5]furo[3,2-b]pyridines. Reaction of precursor 3 with active methylene nitriles yielded 2-amino-3-substituted furo[3′′,2′′:6′,7′]chromeno[3′,4′:4,5]furo[3,2-b]pyridines 4–9. Also, Friedländer's reaction of precursor 3 with active methylene ketones produced hetero-annulated furochromenofuropyridines 10–13. The synthesized compounds showed high inhibition action when tested in vitro against fungal strains, whereas compounds 3 and 8 showed good inhibitory effects against all types of tested microorganisms. The structures of the novel annulated compounds were inferred using spectral and analytical results.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"44 9","pages":"Pages 5797-5810"},"PeriodicalIF":2.4,"publicationDate":"2024-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135778414","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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A Catalyst-Free One-Pot Multicomponent Green Strategy for the Synthesis of Spiroindene-1,3dione-Benzochromene/ Thio-Chromene Derivatives under Neat/Aqueous Conditions 在洁净/水溶液条件下合成螺茚-1,3-二酮-苯并铬烯/硫代铬烯衍生物的无催化剂单锅多组分绿色策略

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-10-20 DOI: 10.1080/10406638.2023.2270126

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The Merrifield–Simmons Index of the Fullerene Derivative Hexagonal System 富勒烯衍生物六方体系的梅里菲尔德-西蒙斯指数

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-10-20 DOI: 10.1080/10406638.2023.2274476

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Synthesis, Cytotoxic, and Antioxidant Activity of Some Benzoquinoline-Based Heterocycles 一些苯并喹啉基杂环化合物的合成、细胞毒性和抗氧化活性

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-10-20 DOI: 10.1080/10406638.2023.2270767

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Design, Synthesis, and Biological Testing of Pyrazoline Derivatives of Combretastatin-A4: A Quest for Anticancer, Anti-Inflammatory, and Antioxidant Agents 联合他汀-A4 的吡唑啉衍生物的设计、合成和生物测试：抗癌、抗炎和抗氧化剂的探索

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-10-20 DOI: 10.1080/10406638.2023.2271113

{"title":"Design, Synthesis, and Biological Testing of Pyrazoline Derivatives of Combretastatin-A4: A Quest for Anticancer, Anti-Inflammatory, and Antioxidant Agents","authors":"","doi":"10.1080/10406638.2023.2271113","DOIUrl":"10.1080/10406638.2023.2271113","url":null,"abstract":"<div><div>Three groups of novel analogs of combretastatin-A4 (CA-4), viz., the N1-phenyl-pyrazoline (5a–e), N1-alkyl acetylated pyrazoline (6a–c), and N1-phenyl acetylated pyrazoline (7a–g) were designed, and synthesized in good yield. The structure of the compounds was confirmed by spectroscopic techniques. All the compounds were evaluated for their in vitro anticancer (MCF-7 cell line), antioxidant (DPPH, NO, SOR, and H2O2), and anti-inflammatory activity. Compounds 5d, 7g, 7f, 7e, 7c, 5b, 6a, 7b, and 7a showed excellent potency with GI50 ranging from 0.1 to 10.9 µM against the MCF-7 cell line. Compounds 7f, 7g, 5c, 5d, 5b, 7e, and 6a exhibited good anti-inflammatory activity. Encouraged by these results, all the compounds were also tested for their antioxidant potency. Compounds 6a, 6c, 7b, 7c, 7f, and 7g were found to be excellent scavengers of all four free radicals (DPPH, NO, SOR, and H2O2).</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"44 9","pages":"Pages 5983-5999"},"PeriodicalIF":2.4,"publicationDate":"2024-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138563574","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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Comparative Analysis of Reverse Degree and Entropy Topological Indices for Drug Molecules in Blood Cancer Treatment through QSPR Regression Models 通过 QSPR 回归模型比较分析血癌治疗药物分子的反向度和熵拓扑指标

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-10-20 DOI: 10.1080/10406638.2023.2271648

{"title":"Comparative Analysis of Reverse Degree and Entropy Topological Indices for Drug Molecules in Blood Cancer Treatment through QSPR Regression Models","authors":"","doi":"10.1080/10406638.2023.2271648","DOIUrl":"10.1080/10406638.2023.2271648","url":null,"abstract":"<div><div>The topological indices provide quantitative structural characteristics of drug molecules that can be utilized to predict or establish correlations with the biological activity, physicochemical properties, and toxicity of the molecules. Such studies play a crucial role in the initial stages of drug development by aiding in the identification and optimization of potential drug candidates and providing cost-effective techniques for experimental studies. Cancer, a multifaceted disease, can originate in any part of the body due to various factors, including genetic mutations, environmental toxins, and lifestyle choices. Blood cancer, encompassing malignancies affecting the blood, bone marrow, and lymphatic systems, is the focus of this research paper. The current study investigates a comprehensive set of drugs employed in blood cancer treatment, including clofarabine, mercaptopurine, olutasidenib, glasdegib, gliteritinib, zanubrutinib, chlorambucil, ibrutinib, bosutinib, hydroxyurea, cyclophosphamide, doxorubicin, daunorubicin, ivosidenib, prednisone, busulfan, omacetaxine mepesuccinate, and asciminib. By conducting a thorough analysis of these drugs, we acquire valuable insights into their molecular properties, which are crucial for predicting their behavior and efficacy in blood cancer treatment. We have devised QSPR models by leveraging the reverse degree and entropy topological indices. Our proposed QSPR models are compared with existing degree-based models, emphasizing the superior effectiveness of our approach.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"44 9","pages":"Pages 6024-6041"},"PeriodicalIF":2.4,"publicationDate":"2024-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135618480","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}

引用次数: 0