Pub Date : 2025-03-16DOI: 10.1080/10406638.2024.2406931
Mallika S , Thirughanasambantham N , Revathi B , Balachandran V , Natarajan Elangovan , Natarajan Arumugam
This article describes a comprehensive study of the structure and spectroscopy of 2-hydroxy-2-phenylacetophenone (benzoin) using density functional theory (DFT) with Gaussian 09 software. Geometrical parameters were calculated at the B3LYP/6-31G (d, p) and 6-311++G (d, p) levels and compared to the literature values. An FTIR and FT-Raman spectroscopy was employed to identify vibrational modes and functional groups. Spectra were obtained in the range of 4000–400 cm−1 (FTIR) and 4000–50 cm−1 (Raman) and compared with theoretical predictions. The optical properties of FMOs are intrinsically linked to their respective energy levels. Consequently, the ΔE Homo-Lumo (ΔE) values were analyzed after the FMO orbitals were meticulously mapped out, and molecular electrostatic potential surfaces indicated regions prone to electrophilic attack, notably O13 and O16. UV spectra were simulated using TD-DFT and CPCM models in various solvents. NBO analysis revealed a stabilization energy of 37.67 kcal/mol, mainly attributed to the donor BD (1) C12-C14 to acceptor BD*(1) (C12-O13) contacts, with an occupancy of 1.93337. Topological indicators (ELF, LOL, RDG, IRI, and DORI) revealed intramolecular and intermolecular connections. The molecule shows potential pharmacological properties, adhering to Lipinski's rule of five, with the lowest binding energy of −6.91 kcal/mol for the 4PES protein. The stability of the target protein was confirmed by the Ramachandran plot.
{"title":"Structural, Spectral, Pharmacokinetics Analysis (in-Silico), Drug-Likeness, NCI Analysis (ELF, LOL, IRI & DORI) & Molecular Docking Computations of 2-Hydroxy 2-Phenyl Acetophenone a DFT Approaches","authors":"Mallika S , Thirughanasambantham N , Revathi B , Balachandran V , Natarajan Elangovan , Natarajan Arumugam","doi":"10.1080/10406638.2024.2406931","DOIUrl":"10.1080/10406638.2024.2406931","url":null,"abstract":"<div><div>This article describes a comprehensive study of the structure and spectroscopy of 2-hydroxy-2-phenylacetophenone (benzoin) using density functional theory (DFT) with Gaussian 09 software. Geometrical parameters were calculated at the B3LYP/6-31G (d, p) and 6-311++G (d, p) levels and compared to the literature values. An FTIR and FT-Raman spectroscopy was employed to identify vibrational modes and functional groups. Spectra were obtained in the range of 4000–400 cm<sup>−1</sup> (FTIR) and 4000–50 cm<sup>−1</sup> (Raman) and compared with theoretical predictions. The optical properties of FMOs are intrinsically linked to their respective energy levels. Consequently, the ΔE Homo-Lumo (ΔE) values were analyzed after the FMO orbitals were meticulously mapped out, and molecular electrostatic potential surfaces indicated regions prone to electrophilic attack, notably O13 and O16. UV spectra were simulated using TD-DFT and CPCM models in various solvents. NBO analysis revealed a stabilization energy of 37.67 kcal/mol, mainly attributed to the donor BD (1) C12-C14 to acceptor BD*(1) (C12-O13) contacts, with an occupancy of 1.93337. Topological indicators (ELF, LOL, RDG, IRI, and DORI) revealed intramolecular and intermolecular connections. The molecule shows potential pharmacological properties, adhering to Lipinski&#39;s rule of five, with the lowest binding energy of −6.91 kcal/mol for the 4PES protein. The stability of the target protein was confirmed by the Ramachandran plot.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"45 3","pages":"Pages 343-375"},"PeriodicalIF":2.4,"publicationDate":"2025-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143902520","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}
Tuberculosis (TB), caused by Mycobacterium tuberculosis (Mtb) infection, stands as a global infectious disease presenting substantial public health challenges due to its high incidence and mortality rates. The prolonged use of conventional anti-TB therapies has led to the emergence of severe drug resistance in Mtb, resulting in extended treatment durations, increased costs, poor patient compliance, and reduced cure rates. This phenomenon has posed a significant burden on global TB prevention and control efforts, necessitating a shift in research focus toward the exploration of novel anti-TB drugs. In this context, utilizing QSAR modeling methods, our study systematically investigated the relationship between the chemical structures of 36 aryl fluorosulfate derivatives and their inhibitory activity against Mtb. Robust and predictive Topomer CoMFA and HQSAR models were developed, featuring Topomer CoMFA model parameters: q2 = 0.659, r2 = 0.969, F = 102.877, N = 6, SEE = 0.138; HQSAR model parameters: q2 = 0.705, r2 = 0.873, SEE = 0.264, HL = 199, N = 4. Leveraging these models, structural modifications were applied to the compounds using the ZINC15 database, leading to the successful design and screening of three novel compounds with desirable inhibitory activity. Molecular docking and ADMET performance prediction results indicated that these three new compounds exhibit strong binding capabilities and promising pharmaceutical potential. This study provides valuable insights and research directions for the development of aryl fluorosulfate derivatives as potential agents for tuberculosis treatment and as novel drugs.
由结核分枝杆菌（Mtb）感染引起的结核病是一种全球性传染病，由于其发病率和死亡率高，对公共卫生构成重大挑战。长期使用常规抗结核疗法导致结核分枝杆菌出现严重耐药性，导致治疗时间延长、费用增加、患者依从性差和治愈率降低。这一现象对全球结核病预防和控制工作造成了重大负担，需要将研究重点转向探索新的抗结核药物。在此背景下，我们利用QSAR建模方法，系统地研究了36种氟硫酸芳基衍生物的化学结构与其对结核分枝杆菌的抑制活性之间的关系。Topomer CoMFA和HQSAR模型具有鲁棒性和预测性，Topomer CoMFA模型参数：q2 = 0.659, r2 = 0.969, F = 102.877, N = 6, SEE = 0.138；HQSAR模型参数：q2 = 0.705, r2 = 0.873, SEE = 0.264, HL = 199, N = 4。利用这些模型，利用ZINC15数据库对化合物进行结构修饰，从而成功设计和筛选了三种具有理想抑制活性的新化合物。分子对接和ADMET性能预测结果表明，这三种新化合物具有较强的结合能力和良好的药物潜力。本研究为开发氟硫酸芳基衍生物作为潜在的结核病治疗药物和新药提供了有价值的见解和研究方向。
{"title":"QSAR Modeling, Molecular Docking and ADMET Study of Aryl Fluorosulfate Derivatives as Potential Anti-TB Agents","authors":"Ya-Kun Zhang , Jian-Bo Tong , Jia-Le Guo , Zhi-Peng Qing","doi":"10.1080/10406638.2024.2408461","DOIUrl":"10.1080/10406638.2024.2408461","url":null,"abstract":"<div><div>Tuberculosis (TB), caused by <em>Mycobacterium tuberculosis</em> (Mtb) infection, stands as a global infectious disease presenting substantial public health challenges due to its high incidence and mortality rates. The prolonged use of conventional anti-TB therapies has led to the emergence of severe drug resistance in Mtb, resulting in extended treatment durations, increased costs, poor patient compliance, and reduced cure rates. This phenomenon has posed a significant burden on global TB prevention and control efforts, necessitating a shift in research focus toward the exploration of novel anti-TB drugs. In this context, utilizing QSAR modeling methods, our study systematically investigated the relationship between the chemical structures of 36 aryl fluorosulfate derivatives and their inhibitory activity against Mtb. Robust and predictive Topomer CoMFA and HQSAR models were developed, featuring Topomer CoMFA model parameters: <em>q</em><sup>2</sup> = 0.659, <em>r</em><sup>2</sup> = 0.969, <em>F</em> = 102.877, <em>N</em> = 6, <em>SEE</em> = 0.138; HQSAR model parameters: <em>q</em><sup>2</sup> = 0.705, <em>r</em><sup>2</sup> = 0.873, <em>SEE</em> = 0.264, <em>HL</em> = 199, <em>N</em> = 4. Leveraging these models, structural modifications were applied to the compounds using the ZINC15 database, leading to the successful design and screening of three novel compounds with desirable inhibitory activity. Molecular docking and ADMET performance prediction results indicated that these three new compounds exhibit strong binding capabilities and promising pharmaceutical potential. This study provides valuable insights and research directions for the development of aryl fluorosulfate derivatives as potential agents for tuberculosis treatment and as novel drugs.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"45 3","pages":"Pages 423-441"},"PeriodicalIF":2.4,"publicationDate":"2025-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143901947","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}
A multicomponent technique was utilized to synthesize pyrroloimidazoles, a novel class of compounds, with exceptional efficiency. The reaction involved the combination of oxoindolinylidene malononitrile, ethyl 2-arylamino-4-dioxo-4-arylbutanoates, hydrazonoyl chlorides, ammonium acetate, and ethyl bromopyruvate in an aqueous solution at room temperature. The presence of Ag/Fe3O4@MWCNTs MNCs intensified the reaction. This study examines the antioxidant properties of pyrroloimidazoles, in addition to other investigations undertaken within the same study. The manufacture of pyrroloimidazole exhibited several advantageous characteristics, such as rapid reactions, elevated yields of the end product, and straightforward separation of the catalyst and product from the reaction mixture.
{"title":"A New Technique Using Multicomponent Reactions of Isatins to Synthesize Pyrroloimidazole Derivatives","authors":"Khatereh Khandan Barani , Majid Moradian , Nasrin Karami Hezarcheshmeh , Farideh Godarzbod","doi":"10.1080/10406638.2024.2411324","DOIUrl":"10.1080/10406638.2024.2411324","url":null,"abstract":"<div><div>A multicomponent technique was utilized to synthesize pyrroloimidazoles, a novel class of compounds, with exceptional efficiency. The reaction involved the combination of oxoindolinylidene malononitrile, ethyl 2-arylamino-4-dioxo-4-arylbutanoates, hydrazonoyl chlorides, ammonium acetate, and ethyl bromopyruvate in an aqueous solution at room temperature. The presence of Ag/Fe<sub>3</sub>O<sub>4</sub>@MWCNTs MNCs intensified the reaction. This study examines the antioxidant properties of pyrroloimidazoles, in addition to other investigations undertaken within the same study. The manufacture of pyrroloimidazole exhibited several advantageous characteristics, such as rapid reactions, elevated yields of the end product, and straightforward separation of the catalyst and product from the reaction mixture.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"45 3","pages":"Pages 507-523"},"PeriodicalIF":2.4,"publicationDate":"2025-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143901903","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 : 2025-03-16DOI: 10.1080/10406638.2024.2407565
Mohd Yusuf , Osama Abdulaziz , Abdulelah Aljuaid , Mamdouh Allahyani , Mazen Almehmadi , Abdullah Yahya Abdullah Alzahrani , Shivani Verma , Mohammad Asif
Pyridazinone derivatives, 6-aryl-pyridazinone (2a–f) and 2-(N-substituted)-6-aryl-pyridazinone (3a–h) derivatives were synthesized and assessed for cytotoxicity action using brine shrimp assessment method and in silico molecular studies. In silico molecular study of pyridazine derivatives used as NNRTIs and Doravirine is used as reference drug. The compounds were investigated for docking modes onto probable binding sites with HIV reverse transcriptase. The majority of these demonstrated favorable binding interactive connections with the active receptor domain. The majority of the compounds exhibited a remarkable docked binding affinity score when compared with the reference drugs. Among the synthesized pyridazine derivatives, compounds 3a and 3c–h exhibited a good docking score. For the designed compounds, in silico ADME assessment indicated the favorable physicochemical properties to be a suitable drug candidate. The synthesized compounds could serve as a novel alternative in designing safe and effective anti-HIV options with reverse transcriptase inhibitor potential. In the cytotoxicity study, all the compounds were evaluated at dose levels 10, and 20 (μg/mL), and potassium dichromate was used as a reference. Compounds 2c and 2e have shown potent lethality through LC50 2.23 and 3.20 μg respectively. Various compounds, including 2a, 2b, 2d, and 2f have demonstrated significant cytotoxicity. Their LC50 values are 7.58, 6.76, 8.91, and 4.46 μg, respectively. Additionally, compounds 3b and 3d exhibited potent lethality with LC50 values of 4.023 and 4.20 μg. Other compounds, namely 3g, 3f, 3c, 3h, 3a, and 3e, displayed noteworthy cytotoxicity ability13.91, 12.58, 11.91, 11.76, 10.58, 9.76, and 7.46 μg, respectively having LC50 values. This study supports the use of in silico molecular design and the brine shrimp bioassay as a suitable, reliable, and simple method for assessing the bioactivity of compounds. It provides further evidence for their use in medicine.
{"title":"Molecular Docking Studies of Synthesized Pyridazinone Scaffolds as Non-Nucleoside Reverse Transcriptase Inhibitors (NNRTIs)","authors":"Mohd Yusuf , Osama Abdulaziz , Abdulelah Aljuaid , Mamdouh Allahyani , Mazen Almehmadi , Abdullah Yahya Abdullah Alzahrani , Shivani Verma , Mohammad Asif","doi":"10.1080/10406638.2024.2407565","DOIUrl":"10.1080/10406638.2024.2407565","url":null,"abstract":"<div><div>Pyridazinone derivatives, 6-aryl-pyridazinone (<strong>2a–f)</strong> and 2-(<em>N</em>-substituted)-6-aryl-pyridazinone (<strong>3a–h</strong>) derivatives were synthesized and assessed for cytotoxicity action using brine shrimp assessment method and <em>in silico</em> molecular studies. <em>In silico</em> molecular study of pyridazine derivatives used as NNRTIs and Doravirine is used as reference drug. The compounds were investigated for docking modes onto probable binding sites with HIV reverse transcriptase. The majority of these demonstrated favorable binding interactive connections with the active receptor domain. The majority of the compounds exhibited a remarkable docked binding affinity score when compared with the reference drugs. Among the synthesized pyridazine derivatives, compounds <strong>3a</strong> and <strong>3c–h</strong> exhibited a good docking score. For the designed compounds, <em>in silico</em> ADME assessment indicated the favorable physicochemical properties to be a suitable drug candidate. The synthesized compounds could serve as a novel alternative in designing safe and effective anti-HIV options with reverse transcriptase inhibitor potential. In the cytotoxicity study, all the compounds were evaluated at dose levels 10, and 20 (μg/mL), and potassium dichromate was used as a reference. Compounds <strong>2c</strong> and <strong>2e</strong> have shown potent lethality through LC<sub>50</sub> 2.23 and 3.20 μg respectively. Various compounds, including <strong>2a</strong>, <strong>2b</strong>, <strong>2d</strong>, and <strong>2f</strong> have demonstrated significant cytotoxicity. Their LC50 values are 7.58, 6.76, 8.91, and 4.46 μg, respectively. Additionally, compounds <strong>3b</strong> and <strong>3d</strong> exhibited potent lethality with LC<sub>50</sub> values of 4.023 and 4.20 μg. Other compounds, namely <strong>3g, 3f, 3c</strong>, <strong>3h</strong>, <strong>3a</strong>, and <strong>3e</strong>, displayed noteworthy cytotoxicity ability13.91, 12.58, 11.91, 11.76, 10.58, 9.76, and 7.46 μg, respectively having LC<sub>50</sub> values. This study supports the use of <em>in silico</em> molecular design and the brine shrimp bioassay as a suitable, reliable, and simple method for assessing the bioactivity of compounds. It provides further evidence for their use in medicine.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"45 3","pages":"Pages 376-389"},"PeriodicalIF":2.4,"publicationDate":"2025-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143902518","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 : 2025-03-16DOI: 10.1080/10406638.2024.2408460
Zhengcheng Wen , Mingrui Chang , Jing Guo
The rapid expansion of the automotive industry has posed challenges for the waster tire rubber sector. Pyrolysis, as a prominent method for waster rubber treatment, inevitably produces polycyclic aromatic hydrocarbons (PAHs), which serve as precursors to dioxins and exhibit high toxicity. This study utilizes molecular dynamics simulations to investigate the thermal decomposition of rubber macromolecules and the subsequent formation of PAHs. Initially, an overall simulation of the pyrolysis process is conducted to analyze the evolution of pyrolysis products. The pyrolysis of rubber involves sequential decomposition and polymerization, with the evolutionary analysis of the decomposition products with various numbers of carbon atoms used to validate this process. Subsequently, the factors influencing PAH formation are examined and assessed. Temperature elevation enhances rubber pyrolysis, while the maturity of PAH molecules is linked to oxygen levels. The introduction of hydrogen or hydroxyl groups can partially impede PAH generation. This investigation elucidates the mechanisms governing PAH generation during rubber pyrolysis, with the goal of aiding in the effective regulation of PAHs in waster rubber pyrolysis.
{"title":"Molecular Dynamics Simulation of PAHs Generated from Rubber Pyrolysis","authors":"Zhengcheng Wen , Mingrui Chang , Jing Guo","doi":"10.1080/10406638.2024.2408460","DOIUrl":"10.1080/10406638.2024.2408460","url":null,"abstract":"<div><div>The rapid expansion of the automotive industry has posed challenges for the waster tire rubber sector. Pyrolysis, as a prominent method for waster rubber treatment, inevitably produces polycyclic aromatic hydrocarbons (PAHs), which serve as precursors to dioxins and exhibit high toxicity. This study utilizes molecular dynamics simulations to investigate the thermal decomposition of rubber macromolecules and the subsequent formation of PAHs. Initially, an overall simulation of the pyrolysis process is conducted to analyze the evolution of pyrolysis products. The pyrolysis of rubber involves sequential decomposition and polymerization, with the evolutionary analysis of the decomposition products with various numbers of carbon atoms used to validate this process. Subsequently, the factors influencing PAH formation are examined and assessed. Temperature elevation enhances rubber pyrolysis, while the maturity of PAH molecules is linked to oxygen levels. The introduction of hydrogen or hydroxyl groups can partially impede PAH generation. This investigation elucidates the mechanisms governing PAH generation during rubber pyrolysis, with the goal of aiding in the effective regulation of PAHs in waster rubber pyrolysis.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"45 3","pages":"Pages 406-422"},"PeriodicalIF":2.4,"publicationDate":"2025-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143902519","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}
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.
{"title":"Novel MCRs of Isatins: Green Synthesis and Theoretical Study of Novel Thiazinoazepines","authors":"Fahimeh Alirezapour , Fatemeh Sheikholeslami-Farahani , Majid Moradian , Maryam Ghazvini","doi":"10.1080/10406638.2024.2404223","DOIUrl":"10.1080/10406638.2024.2404223","url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"45 2","pages":"Pages 285-306"},"PeriodicalIF":2.4,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143438010","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 : 2025-02-07DOI: 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.
{"title":"One Pot Synthesis of Thiopyrimidine Derivatives from Lignin Reproductions by Microwave-Assisted Ultrasonic Microscopy with DFT Description for Clarifying the Mass Spectrum","authors":"Ayman M. Algohary , Youssef O. Al-Ghamdi , Manal A. Babaker , Sameh A. Rizk","doi":"10.1080/10406638.2024.2401581","DOIUrl":"10.1080/10406638.2024.2401581","url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"45 2","pages":"Pages 218-237"},"PeriodicalIF":2.4,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143438006","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 : 2025-02-07DOI: 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.
{"title":"Design, Synthesis and In-Vitro Antimicrobial and Cytotoxic Activity Screening of 5-Carboxamide Substituted 3, 4-Dihydropyrimidine-2 (1H) Ones","authors":"Fereshteh Soleimani Zar , Karim A. Dilmaghani , Yasin Sarveahrabi","doi":"10.1080/10406638.2024.2403546","DOIUrl":"10.1080/10406638.2024.2403546","url":null,"abstract":"<div><div>This paper describes the synthesis and <em>in vitro</em> biological evaluation of new compounds designated as <strong>5(a-h)</strong> and <strong>8(a-f)</strong>. These compounds were synthesized by the reaction of thiazole derivative <strong>(3)</strong> or thiadiazole derivative <strong>(7)</strong> with urea and various aromatic aldehydes <strong>4(a-h)</strong> in ethanol. The structures of the synthesized compounds were checked by IR,<sup>1</sup>H,<sup>13</sup>C NMR, and Mass spectroscopy. The antibacterial and antifungal activities of the compounds were evaluated against <em>Escherichia coli</em> (Gram-negative), <em>Staphylococcus aureus</em> (Gram-positive), and <em>Candida albicans</em> (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 <em>in vitro</em> by the MTT method. Our studies showed compounds <strong>8c</strong> and <strong>8f</strong> to have the most expressed antibacterial activity against <em>S. aureus</em>, while compounds <strong>8c</strong> and <strong>8d</strong> were the most potent against <em>E. coli</em>. Compounds <strong>5h</strong> and <strong>8e</strong> showed the highest antifungal activity against <em>C. albicans</em>, and compound <strong>5f</strong> showed the most potent activity against the tested cancer cell lines.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"45 2","pages":"Pages 269-284"},"PeriodicalIF":2.4,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143438007","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 : 2025-02-07DOI: 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.
{"title":"Photodegradation of Polycyclic Aromatic Hydrocarbons Under Visible Light Using Modified g-C3N4 as Photocatalyst, Spectroscopic Studies","authors":"Abdolraouf Samadi-Maybodi , Samara Oudah Hammood","doi":"10.1080/10406638.2024.2399538","DOIUrl":"10.1080/10406638.2024.2399538","url":null,"abstract":"<div><div>In this work, visible light was used for the photodegradation of polycyclic aromatic hydrocarbons (PAHs) using graphitic carbon nitride (g-C<sub>3</sub>N<sub>4</sub>) and it was modified as a photocatalyst. Modification of g-C<sub>3</sub>N<sub>4</sub> was performed using SDS, MIL-101, and TiO<sub>2</sub>. 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<sub>.</sub> Results also revealed that the photodegradation efficiency significantly improved by using g-C<sub>3</sub>N<sub>4</sub>@TiO<sub>2</sub> so that it degrades about 95% of the pyrene molecules within 12 h. While g-C<sub>3</sub>N<sub>4</sub>@ SDS and g-C<sub>3</sub>N<sub>4</sub>@ 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.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"45 2","pages":"Pages 192-204"},"PeriodicalIF":2.4,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143438005","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}
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.
{"title":"Experimental and Theoretical Studies for Noncovalent Interactions Analysis of 2-Phenyl Imidazole Derivative: Perspective for Anti-Inflammatory Activity","authors":"Manima Mishra , Amit Jaiswal , Murli Dhar Mitra , Ranjeet Kumar","doi":"10.1080/10406638.2024.2403543","DOIUrl":"10.1080/10406638.2024.2403543","url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"45 2","pages":"Pages 238-250"},"PeriodicalIF":2.4,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143438003","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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