Polycyclic Aromatic Compounds最新文献_第5页

Spectroscopic Quantum Calculations Using Density Functional Theory and Molecular Docking Simulations on 2-(4-Methoxystyryl)-4,6-Bis(Trichloromethyl)-1,3,5-Triazine as Potent Inhibitor against SARS-CoV-2 基于密度泛函理论和分子对接模拟的2-(4-甲氧基苯基)-4,6-双(三氯甲基)-1,3,5-三嗪作为SARS-CoV-2有效抑制剂的光谱量子计算

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-11-25 DOI: 10.1080/10406638.2023.2276865

Annu , B. S. Yadav , Jayant Teotia

{"title":"Spectroscopic Quantum Calculations Using Density Functional Theory and Molecular Docking Simulations on 2-(4-Methoxystyryl)-4,6-Bis(Trichloromethyl)-1,3,5-Triazine as Potent Inhibitor against SARS-CoV-2","authors":"Annu , B. S. Yadav , Jayant Teotia","doi":"10.1080/10406638.2023.2276865","DOIUrl":"10.1080/10406638.2023.2276865","url":null,"abstract":"<div><div>The present investigation is insightful in discerning the experimental and computational spectroscopic behavior of 2-(4-methoxystyryl)-4,6-bis(trichloromethyl)-1,3,5 triazine (MSTCMT) by employing density functional theory (DFT) at B3LYP/6–311++G(d,p)/cc-pVDZ basis sets. The detailed vibrational analysis has been carried out using FT-IR and Raman within 3500–400 cm<sup>−1</sup> and 3500–600 cm<sup>−1</sup> respectively assisted by VEDA. Chemical shifts obtained from nuclear magnetic resonance (NMR) provided essential information useful in analyzing the molecular structure of MSTCMT. The thermodynamic functions of the MSTCMT molecule have been calculated at 298.15 K using the B3LYP method at 6–311++G(d,p) and cc-pVDZ basis sets. The non-linear optical properties such as polarizability, first-order hyperpolarizability, and second-order hyperpolarizability of the MSTCMT molecule have been calculated using 6–311++G(d,p) and cc-pVDZ basis set at B3LYP level. Molecular docking has been performed to check the inhibitory effect of MSTCMT against the SARS-CoV-2 receptors.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"44 10","pages":"Pages 6501-6523"},"PeriodicalIF":2.4,"publicationDate":"2024-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135241491","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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Applications of Truxene and Its Congeners in Solar Cells: A Recent Update 楚克森及其同系物在太阳能电池中的应用：最新进展

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-11-25 DOI: 10.1080/10406638.2024.2317859

Rashid Ali , Shakeel Alvi , Mahim Sattar

引用次数: 0

Potentially Bioactive Novel Isophthalic Acid Based Azo Molecules: Synthesis, Characterization, Quantum Chemical Calculations, ADMET Properties, Molecular Docking and Molecular Dynamics Simulations 具有潜在生物活性的新型间苯二甲酸偶氮分子：合成、表征、量子化学计算、ADMET 特性、分子对接和分子动力学模拟

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-11-25 DOI: 10.1080/10406638.2023.2284797

Mehmet Ulutürk , Çiğdem Karabacak Atay , Bülent Dede , Tahir Tilki

{"title":"Potentially Bioactive Novel Isophthalic Acid Based Azo Molecules: Synthesis, Characterization, Quantum Chemical Calculations, ADMET Properties, Molecular Docking and Molecular Dynamics Simulations","authors":"Mehmet Ulutürk , Çiğdem Karabacak Atay , Bülent Dede , Tahir Tilki","doi":"10.1080/10406638.2023.2284797","DOIUrl":"10.1080/10406638.2023.2284797","url":null,"abstract":"<div><div>We report here the synthesis of the two novel molecules 5-((5-hexyl-2,4-dihydroxyphenyl)diazenyl)isophthalic acid (<strong>3a</strong>) and 5-((5-ethyl-2,4-dihydroxyphenyl)diazenyl)isophthalic acid (<strong>3b</strong>). The structures of the <strong>3a</strong> and <strong>3b</strong> were confirmed by using <sup>1</sup>H-NMR,<sup>13</sup>C-NMR, FT-IR, UV-vis, and HR-ESI-MS techniques. The optimized molecular geometry, vibrational frequency,<sup>1</sup>H- and <sup>13</sup>C-NMR spectra calculations were performed using the DFT/B3LYP method with a 6-311G(d,p) basis set. The frontier molecular orbitals and electronic transition wavelengths were calculated at the level of TD-DFT/CAM-B3LYP/6-311G(d,p). The experimental data obtained for the synthesized molecules were in good agreement with the theoretical ones. The calculated HOMO-LUMO band gap revealed that <strong>3a</strong> has a softer character and may be more reactive in chemical reactions. Important ADMET parameters of the compounds were also calculated, and the obtained physicochemical, pharmacokinetic, drug similarity, and toxicity data were at the desired level for a candidate bioactive compound. In order to examine the potential anticancer or antibacterial properties of newly synthesized azo molecules, molecular docking studies were performed using four different proteins. The best interaction was determined to be between <strong>3a</strong> and VEGFR2 (PDB ID: 2XIR) with a binding energy of 9.0 kcal/mol. Moreover, a 50 ns MD simulation study for <strong>3a</strong>-2XIR revealed that the complex maintained both its structural integrity and molecular interactions throughout the simulation.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"44 10","pages":"Pages 6765-6786"},"PeriodicalIF":2.4,"publicationDate":"2024-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138568119","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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Comprehensive Experimental and Computational Analysis of the Structural and HSA Binding Properties of Newly Synthesized Coumarin-Trimethoxybenzohydrazide Derivative 对新合成的香豆素-三甲氧基苯甲酰肼衍生物的结构和 HSA 结合特性的综合实验和计算分析

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-11-25 DOI: 10.1080/10406638.2024.2339846

Marko R. Antonijević , Edina H. Avdović , Dušica Simijonović , Žiko Milanović , Olivera R. Klisurić , Marta Erminia Alberto , Nino Russo , Radiša Vojinović , Zoran S. Marković

{"title":"Comprehensive Experimental and Computational Analysis of the Structural and HSA Binding Properties of Newly Synthesized Coumarin-Trimethoxybenzohydrazide Derivative","authors":"Marko R. Antonijević , Edina H. Avdović , Dušica Simijonović , Žiko Milanović , Olivera R. Klisurić , Marta Erminia Alberto , Nino Russo , Radiša Vojinović , Zoran S. Marković","doi":"10.1080/10406638.2024.2339846","DOIUrl":"10.1080/10406638.2024.2339846","url":null,"abstract":"<div><div>Polycyclic aromatic compounds encompass a diverse array of molecules that exhibit remarkable chemical activity and play pivotal roles across various scientific domains. Coumarins represent a diverse class of heterocyclic compounds, which exhibit a wide range of significant biological and pharmacological activities, while containing at least two aromatic rings in their structure. Because chemical, biological, as well as pharmacological properties and activities are highly dependent on the structural characteristics of the molecule, in this paper a detailed structural investigation of the monocrystal structure of newly synthesized (<em>E</em>)-<em>N′</em>-(1-(2,4-dioxochroman-3-ylidene)ethyl)-3,4,5-trimethoxybenzohydrazide was performed. The DFT model that is best suited for describing the structural parameters of coumarin-benzohydrazides was determined. Out of three tested models which were previously proven to be excellent in describing structures of organic compounds, B3LYP-D3BJ was found to be the best in describing the structure of investigated coumarin derivative in regard to the obtained X-ray and spectroscopic data. Determination of the best theoretical model allows for better structural characterization of the coumarin-benzohydrazides for which monocrystals and consequently X-ray structure cannot be obtained. Finally, both experimental and computational analysis indicated (with high mutual correlation) that investigated compound showed excellent binding potential toward the albumin, indicating good distribution through the organism.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"44 10","pages":"Pages 7006-7030"},"PeriodicalIF":2.4,"publicationDate":"2024-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140570438","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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Investigating Graph Invariants for Predicting Properties of Chemical Structures of Antiviral Drugs 研究预测抗病毒药物化学结构性质的图不变量

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-11-25 DOI: 10.1080/10406638.2023.2283625

Zahra Samiei , Fateme Movahedi

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Synthesis and in Vitro Antimicrobial Evaluation of Novel Potent Bioactive Heterocyclic Compounds 新型强效生物活性杂环化合物的合成与体外抗菌评估

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-11-25 DOI: 10.1080/10406638.2023.2298863

Ahsen Zeynep Macit , Elvan Hasanoğlu Özkan , Hatice Ogutcu , Dilek Nartop

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Wittig Synthesis, Optical Properties and Electrochemical Behaviors of Some Conjugated Derivatives of 4-Pyrones 4-吡咯酮共轭衍生物的合成、光学性质和电化学行为

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-11-25 DOI: 10.1080/10406638.2023.2277414

Zarrin Ghasemi , Zahra Fathi , Esmaeel Alipour , Habibeh Shahabi

引用次数: 0

Synthesis, Spectroscopic Characterization, DFT, and Molecular Docking Analysis of Some Salicylideneaniline Schiff Base Derivatives as Potential Antioxidant Compounds 一些潜在抗氧化化合物水杨基苯胺希夫碱衍生物的合成、光谱表征、DFT及分子对接分析

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-11-25 DOI: 10.1080/10406638.2023.2276252

Marwa Benmabrouk , Saida Seridi , Yassine Aimene , Sana Almi

{"title":"Synthesis, Spectroscopic Characterization, DFT, and Molecular Docking Analysis of Some Salicylideneaniline Schiff Base Derivatives as Potential Antioxidant Compounds","authors":"Marwa Benmabrouk , Saida Seridi , Yassine Aimene , Sana Almi","doi":"10.1080/10406638.2023.2276252","DOIUrl":"10.1080/10406638.2023.2276252","url":null,"abstract":"<div><div>This study explores the synthesis and characterization of three Schiff base compounds, namely N-(2-hydroxybenzylidene)-m-chloroaniline (1), N-(2-hydroxybenzylidene)-m-nitroaniline (2), and N-(2-hydroxybenzylidene)-m-methoxyaniline (3). Comprehensive spectroscopic analyses involving FT-IR, H1NMR, and UV-Vis were employed to elucidate their molecular structures. Theoretical calculations were conducted using the DFT/B3LYP method with the 6-311 + G (d, p) basis set, elucidating electronic transitions and providing comprehensive vibrational assignments. The study identifies key electronic features of these compounds by analyzing global chemical reactivity descriptors. Density functional theory (DFT) was employed to assess the ability of these compounds to scavenge free radicals, both in the gas phase and solvent environment, focusing on three primary mechanisms: hydrogen atom transfer (HAT), stepwise electron-transfer-proton transfer (ET-PT), and sequential proton-loss-electron transfer (SPLET). Additionally, the research explores drug-likeness properties and conducts molecular docking investigations against the ubiquinol cytochrome c reductase protein (UQCRB) to gain further insights into potential biological activities.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"44 10","pages":"Pages 6448-6474"},"PeriodicalIF":2.4,"publicationDate":"2024-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135480470","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, Characterization, Crystal Structure, and Theoretical Calculations of Novel 1,5-Benzodiazepine Derivatives Obtained via 1,3-Dipolar Cycloaddition Reactions 通过 1,3-Dipolar Cycloaddition 反应获得的新型 1,5-苯并二氮杂卓衍生物的合成、表征、晶体结构和理论计算

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-11-25 DOI: 10.1080/10406638.2024.2316016

Samir Hmaimou , Mohamed Adardour , Marouane Ait Lahcen , Walid Ettahiri , Sanae Lahmidi , Joel T. Mague , Mustapha Taleb , Mohamed Maatallah , Abdesselam Baouid

{"title":"Synthesis, Characterization, Crystal Structure, and Theoretical Calculations of Novel 1,5-Benzodiazepine Derivatives Obtained via 1,3-Dipolar Cycloaddition Reactions","authors":"Samir Hmaimou , Mohamed Adardour , Marouane Ait Lahcen , Walid Ettahiri , Sanae Lahmidi , Joel T. Mague , Mustapha Taleb , Mohamed Maatallah , Abdesselam Baouid","doi":"10.1080/10406638.2024.2316016","DOIUrl":"10.1080/10406638.2024.2316016","url":null,"abstract":"<div><div>A series of triazolo-benzodiazepine derivatives were synthesized by the condensation of 2,2,4-trimethyl-2,3-dihydro-1<em>H</em>-1,5-benzodiazepine (BZD) <strong>1</strong> with nitrilimine analogs (N-aryl-C-ethoxycarbonyl-nitrilimines and diarylnitrilimines). The newly synthesized cycloadducts were well-characterized by various spectroscopic techniques (<sup>1</sup>H, <sup>13</sup>C NMR, and HRMS). The structure of single-crystal was characterized using a single-crystal X-ray technique. A theoretical study of the chemo and regioselectivity has been performed by density functional theory at the B3LYP/6-311G(d,p) level of theory. A comprehensive theoretical study of the reaction mechanism was performed. The geometry of the different reactants and products were analyzed, the transition states were located and the corresponding reaction paths were determined and characterized by the intrinsic reaction coordinate. Computational results show that the reactions were completely chemo and regioselective, the mechanism of reactions was non-concerted and explained the effect of aryl groups on the reaction yield.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"44 10","pages":"Pages 6922-6940"},"PeriodicalIF":2.4,"publicationDate":"2024-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139919934","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

Novel Nano-Size Inorganic-Bioorganic Hybrids Based on Graphene Oxide and Arginine-Derived Ionic Liquids (GO@Mono-Arg Malonate and GO@di-Arg Malonate): Versatile Catalysts to Prepare Spiro[Indeno[1,2-d]Pyrimidineindoline]Ones, Spiro[Indoline-Pyrimido[4,5-d]Pyrimidine]Ones, and Dihydro-Spiro[Indoline-Pyrimidine]-Carboxylates under Solvent-Free Conditions 基于氧化石墨烯和精氨酸衍生离子液体(GO@Mono-Arg丙二酸酯和GO@di-Arg丙二酸酯)的新型纳米无机-生物有机杂化物:在无溶剂条件下制备螺旋[1,2-d]吲哚-嘧啶]类、螺旋[吲哚-嘧啶[4,5-d]嘧啶]类和二氢螺旋[吲哚-嘧啶]-羧酸盐的通用催化剂

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-11-25 DOI: 10.1080/10406638.2023.2281467

Mitra Rezanezhad , Kobra Nikoofar , Fatemeh Molaei Yielzoleh

{"title":"Novel Nano-Size Inorganic-Bioorganic Hybrids Based on Graphene Oxide and Arginine-Derived Ionic Liquids (GO@Mono-Arg Malonate and GO@di-Arg Malonate): Versatile Catalysts to Prepare Spiro[Indeno[1,2-d]Pyrimidineindoline]Ones, Spiro[Indoline-Pyrimido[4,5-d]Pyrimidine]Ones, and Dihydro-Spiro[Indoline-Pyrimidine]-Carboxylates under Solvent-Free Conditions","authors":"Mitra Rezanezhad , Kobra Nikoofar , Fatemeh Molaei Yielzoleh","doi":"10.1080/10406638.2023.2281467","DOIUrl":"10.1080/10406638.2023.2281467","url":null,"abstract":"<div><div>In this research, two novel nano-size inorganic-bioorganic hybrids based on graphene oxide were prepared <em>via</em> a two-step process. The ionic liquids obtained through the reaction of arginine and malonic acid, in a 1:1 and 1:2 molar ratio, afford mono-Arg malonate and di-Arg malonate, respectively. These two bio-based ILs characterized <em>via</em> FT-IR, <sup>1</sup>H-NMR, <sup>13</sup>C-NMR, and GC-MASS techniques. In the second part, they embedded on graphene oxide core to gain the final nano-size inorganic-bioorganic hybrids (GO@mono-Arg malonate and GO@di-Arg malonate), which were identified through, FT-IR, FESEM, EDAX, and TGA/DSC, analysis. The catalytic efficacy of two obtained nanostructures examined in the synthesis a wide range of spiro[indeno[1,2-<em>d</em>]pyrimidineindoline]ones, spiro[indoline-pyrimido[4,5-<em>d</em>]pyrimidine]ones, and dihydro-spiro[indoline-pyrimidine]-carboxylates <em>via</em> the reaction of 1,3-cyclic/linear dicarbonyls (1,3-indanedione, barbituric acid, Meldrum’s acid, ethyl acetoacetate, and 4-hydroxycoumarin), heterocyclic 1,2-dicarbonyls (isatin, 5-chloroisatin, 5-bromoisatin, acenaphthenequinone, and ninhydrin), and urea/thiourea/guanidine under solvent-free conditions at 80 °C. The results affirmed that the GO@di-Arg malonate accelerated the reactions faster than GO@mono-Arg malonate. The recovery and reusability of the GO@di-Arg malonate was examined within two cycles successfully. The recovered GO@di-Arg malonate was determined by FESEM analysis.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"44 10","pages":"Pages 6589-6614"},"PeriodicalIF":2.4,"publicationDate":"2024-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138504148","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