Polycyclic Aromatic Compounds最新文献_第10页

Single Crystal XRD, Hirshfeld Surface, Quantum Chemical and Molecular Docking Studies on Diethyl1-(4-Nitrobenzyl)-4-(4-Nitrophenyl)-2,2-Dioxooctahydro-2-Pyrrolo[2,1-c]1,2Thiazine-1,3-Dicarboxylate: a Novel HIV-1Inhibitor 1-(4-硝基苄基)-4-(4-硝基苯基)-2,2-二氧八氢-2-吡咯并[2,1-c]1,2-噻嗪-1,3-二甲酸二乙酯：一种新型 HIV-1 抑制剂的单晶 XRD、Hirshfeld 表面、量子化学和分子对接研究

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-07-02 DOI: 10.1080/10406638.2023.2238864

{"title":"Single Crystal XRD, Hirshfeld Surface, Quantum Chemical and Molecular Docking Studies on Diethyl1-(4-Nitrobenzyl)-4-(4-Nitrophenyl)-2,2-Dioxooctahydro-2-Pyrrolo[2,1-c]1,2Thiazine-1,3-Dicarboxylate: a Novel HIV-1Inhibitor","authors":"","doi":"10.1080/10406638.2023.2238864","DOIUrl":"10.1080/10406638.2023.2238864","url":null,"abstract":"<div><p>The single crystal of the title compound Diethyl 1-(4-nitrobenzyl)-4-(4-nitrophenyl)-2,2-dioxooctahydro-2-pyrrolo[2,1-<em>c</em>]<sup>1,4</sup>thiazine-1,3-dicarboxylate was grown and characterized by single crystal X-ray diffraction technique. Further, Hirshfeld surface, quantum chemical, and molecular docking analyses of the compound were carried out. The title compound was crystallized in a triclinic crystal system with a centrosymmetric space group of P-1 and has one molecule in the asymmetric unit. The stability of the grown crystal structure was confirmed by the C-H…O and π…π interactions. The hydrogen bonding features were analyzed and the prominent intermolecular interactions present in the structure were investigated using Hirshfeld surface analysis. The interaction energy between pairs of the molecule was obtained from Energy Framework analysis. The molecular structure of the title compound was optimized using density functional theory calculation in the ground state and the calculated structural parameters of the compound were compared with the experimental XRD data. Mulliken atomic charge distribution and frontier molecular orbitals analyses were also carried out to validate the reactivity of the title molecule. Molecular docking studies confirm that the title compound has potent inhibitory nature against the human mutant HIV-1 reverse transcriptase protein. Thus, the present study paves the way for the development of a novel HIV-1 drug.</p></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"44 6","pages":"Pages 3719-3735"},"PeriodicalIF":2.4,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88751200","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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Ultrasound Promoted One-Pot Multicomponent Synthesis of Highly Functionalized Tetrahydropyridine Derivatives 超声波促进高官能化四氢吡啶衍生物的单锅多组分合成

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-07-02 DOI: 10.1080/10406638.2023.2242554

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Pd Immobilization Phenanthroline-2,9-Dicarbaldehyde Modified Magnetic CuBDC MOF as a Reusable Heterogeneous Catalyst for Suzuki-Miyaura Cross-Coupling Reactions 钯固定菲罗啉-2,9-二甲醛修饰的磁性 CuBDC MOF 作为可重复使用的异构催化剂用于铃木-宫浦交叉偶联反应

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-07-02 DOI: 10.1080/10406638.2023.2244632

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Synthesis, Structural, Spectroscopic and Quantum Chemical Investigation of a Novel 1,4-Diamino-2,5-dichlorobenzenium Picrate Single Crystal: An Efficient NLO Material 新型 1,4-二氨基-2,5-二氯苯苦味酸盐单晶的合成、结构、光谱和量子化学研究：一种高效 NLO 材料

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-07-02 DOI: 10.1080/10406638.2023.2240938

{"title":"Synthesis, Structural, Spectroscopic and Quantum Chemical Investigation of a Novel 1,4-Diamino-2,5-dichlorobenzenium Picrate Single Crystal: An Efficient NLO Material","authors":"","doi":"10.1080/10406638.2023.2240938","DOIUrl":"10.1080/10406638.2023.2240938","url":null,"abstract":"<div><p>A new organic nonlinear optical single crystal, 1,4-diamino-2,5-dichlorobenzenium picrate (DADCBP) has been successfully grown by solvent slow evaporation method. DADCBP crystallizes in a triclinic structure with the centrosymmetric space setup, P-1. The molecular structure of the grown crystal has been determined by NMR spectral analysis. The existence of discrete functional branches of the crystal has been identified by FTIR spectral study. The optical property of the title crystal has been measured by UV-Vis-NIR spectral analysis. PL spectra reveal the emission bands of the grown crystal. The thermal stability of the harvested crystal has been examined by the TG/DTA study. The dielectric constant and loss have been taken to locate the arrangement of charges in the grown crystal. The quantum chemical studies have been performed to analyze the HOMO/LUMO, molecular geometry, and mulliken atomic charge by B3LYP at the 6-311++G (d,p) level of theory. H···H, O···H, C···H, C···C various intermolecular interactions of hydrogen bonds in the DADCBP molecule have been visualized by the Hirshfeld surface analysis. The nonlinear optical (NLO) characteristics like nonlinear absorption coefficient (β), nonlinear refractive index (n<sub>2</sub>) and susceptibility (χ<sup>(3)</sup>) have been examined using the Z-scan technique.</p></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"44 6","pages":"Pages 3908-3926"},"PeriodicalIF":2.4,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72665229","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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Metal-Organic Framework ZIF-67@NiCo-LDHs for Extraction of Polycyclic Aromatic Hydrocarbons of Water Sample 用于萃取水样中多环芳烃的金属有机框架 ZIF-67@NiCo-LDHs

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-07-02 DOI: 10.1080/10406638.2023.2238868

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Fluorescent Materials Containing Polycyclic Aromatic Compounds: synthesis, Fluorimetric Detection of Nitroaromatic Compounds and Color Properties 含多环芳香族化合物的荧光材料：合成、硝基芳香族化合物的荧光检测和颜色特性

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-07-02 DOI: 10.1080/10406638.2023.2244631

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Spectral Elucidations and Molecular Docking Analysis of Hydrogen Bonded Coordination Metal Complex Cadmium Nicotinate Using DFT Method 利用 DFT 方法阐明氢键配位金属络合物烟酸镉的光谱并进行分子对接分析

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-07-02 DOI: 10.1080/10406638.2023.2244629

{"title":"Spectral Elucidations and Molecular Docking Analysis of Hydrogen Bonded Coordination Metal Complex Cadmium Nicotinate Using DFT Method","authors":"","doi":"10.1080/10406638.2023.2244629","DOIUrl":"10.1080/10406638.2023.2244629","url":null,"abstract":"<div><p>The geometry optimization, natural bond orbital analysis, and vibrational analysis of Cadmium Nicotinate (CdN) were performed using the density functional B3LYP level with a LANL2DZ basis set. Transfer of electrons from the lone pair oxygen in COO<sup>−</sup> to the antibonding orbital of the O-H bond results in the formation of hydrogen bonds, which results in the most interesting biological properties, according to natural bond orbital analysis. The red shift in wavenumber has been confirmed by intramolecular O-H…O hydrogen bonding interactions and the water group coordinated to the central metal cadmium <em>via</em> oxygen atoms. UV spectral analysis, on the other hand, reveals the n→π* transition due to its strong peak in absorption spectra, demonstrating its biological activity. The MEP and Fukui Functions are used to represent the molecule’s reactive region, which remains more electrophilic around the oxygen atoms. DOS spectral analysis is used to investigate the molecular orbital contributions. The Electron Localization Function (ELF) and the Local orbital locator (LOL) were used to conduct topological studies on CdN. To investigate distinct covalent and non-covalent interactions, Hirshfeld surface analysis and reduced density gradient analysis were used. Molecular docking studies were used to investigate ligand-protein interactions and ADME parameter analysis and the Lipinski rule for the CdN molecule confirmed that the compound has good drug-like properties and could be developed as an antifungal drug in the future.</p></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"44 6","pages":"Pages 4009-4028"},"PeriodicalIF":2.4,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78999258","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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Molecular Dynamics and Quantum Chemical Studies on Piperine, a Naturally Occurring Alkaloid 关于天然生物碱胡椒碱的分子动力学和量子化学研究

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-07-02 DOI: 10.1080/10406638.2023.2237631

Ambrish Kumar Srivastava , Abhishek Kumar , Harshita Srivastava , Saurabh Pandey , Narendra Kumar , Goutam Brahmachari , Neeraj Misra

{"title":"Molecular Dynamics and Quantum Chemical Studies on Piperine, a Naturally Occurring Alkaloid","authors":"Ambrish Kumar Srivastava , Abhishek Kumar , Harshita Srivastava , Saurabh Pandey , Narendra Kumar , Goutam Brahmachari , Neeraj Misra","doi":"10.1080/10406638.2023.2237631","DOIUrl":"10.1080/10406638.2023.2237631","url":null,"abstract":"<div><p>Piperine (a naturally occurring alkaloid), is a biologically active natural product belonging to the alkaloid series of compounds. In this study, the spectral characterization of piperine isolated from black pepper has been performed using FT-IR, <sup>1</sup>H-NMR, and <sup>13</sup>C-NMR. To explain spectral features, we have calculated the vibrational frequencies of the optimized structure of piperine using the B3LYP/6-311 + G(d,p) level of theory and NMR spectra using the GIAO method. All vibrational modes of the title molecule have been assigned based on potential energy distribution. The calculated scaled wavenumbers and NMR chemical shifts show good agreement with the experimental FT-IR and NMR data, respectively. To assess the bioactivity of piperine, we have first performed molecular docking using the ITK receptor and subsequently, the molecular dynamics simulation of the resulting complex for 100 ns. The results suggest the potential of piperine for possible anti-inflammatory action.</p></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"44 6","pages":"Pages 3663-3677"},"PeriodicalIF":2.4,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141961979","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

Design, Synthesis, Spectroscopic Studies, DFT, TD-DFT/PCM Calculations, and Molecular Docking Studies on the anti-SARS and anti-COVID-19 Activities of Novel Benzidine Bis Azo 1-(2-Hydroxy-3-Naphthoic Acid) Complexes with Some Transition Metal Ions 新型联苯胺双偶氮 1-(2-羟基-3-萘酸)配合物与一些过渡金属离子的抗 SARS 和抗 COVID-19 活性的设计、合成、光谱研究、DFT、TD-DFT/PCM 计算和分子对接研究

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-07-02 DOI: 10.1080/10406638.2023.2237629

{"title":"Design, Synthesis, Spectroscopic Studies, DFT, TD-DFT/PCM Calculations, and Molecular Docking Studies on the anti-SARS and anti-COVID-19 Activities of Novel Benzidine Bis Azo 1-(2-Hydroxy-3-Naphthoic Acid) Complexes with Some Transition Metal Ions","authors":"","doi":"10.1080/10406638.2023.2237629","DOIUrl":"10.1080/10406638.2023.2237629","url":null,"abstract":"<div><p>Novel benzidine bis azo (BBA) complexes with Fe(III), Co(III), Ni(II), Cu(II), and Zn(II) were created and analyzed using a variety of analytical methods. The B3LYP/6-311G(d,p) and LANL2DZ basis sets were used in quantum chemical simulations with the DFT approach to analyze the structures of the BBA and its complexes. The compounds’ strong NLO properties can be easily polarized, as indicated by the narrow HOMO-LUMO energy gap. The polarizability and hyperpolarizabilities of the chelates indicate that they are good candidates for NLO materials. The electronic spectra were computed using the polarizable continuous solvation method PCM, TD-DFT/PCM. Additionally, the infrared spectra obtained were compared to the anticipated harmonic vibrations of the azo dye ligand and its complexes. Utilizing molecular docking and virtual screening technologies, binding energy studies of the bis azo dye ligand and its complexes with the human coronavirus Nl63 nucleocapsid protein (PDB ID: 5epw) and SARS-CoV spike protein (PDB ID: 5wrg) were anticipated. The results demonstrated promising binding. The outcomes demonstrated the efficiency of the ligand and its complexes as COVID-19 and SARS virus inhibitors. Zn was shown to be the only metal that connected to the 5epw-Viral protein.</p></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"44 6","pages":"Pages 3601-3632"},"PeriodicalIF":2.4,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73783066","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

Green Synthesis of New Derivatives of Pyrrolopyrimidine by Employing Cu@KF/Clinoptilolite NPs: Study of Antioxidant Activity 利用 Cu@KF/Clinoptilolite NPs 绿色合成吡咯嘧啶新衍生物：抗氧化活性研究

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-07-02 DOI: 10.1080/10406638.2023.2242553

引用次数: 0