Polycyclic Aromatic Compounds最新文献

{"title":"Selective Recognition of H2PO4- in Competitive Environments and Water-Promoted Selective Recognition of F-","authors":"Xuehua Ma (Formal analysis Investigation Writing – original draft) ,&nbsp;Yuchen Feng (Formal analysis Investigation) ,&nbsp;Feiying Ruan (Formal analysis Investigation) ,&nbsp;Caihong Mao (Formal analysis Investigation) ,&nbsp;Xiaobo Hu (Conceptualization Methodology Writing – review & editing)","doi":"10.1080/10406638.2026.2622567","DOIUrl":"10.1080/10406638.2026.2622567","url":null,"abstract":"<div><div>In this contribution, we demonstrate the selective recognition of H₂PO₄^- in competitive environments containing various anions, as well as water-promoted selective recognition of F^-, by using a previously reported polycyclic aromatic cage (<strong>1</strong>). Through exploring the [4 + 2] cyclization synthesis strategy, the synthetic approach toward polycyclic aromatic cages has been improved. NMR titration, fluorescence titration, and nonlinear fitting analysis revealed the binding behavior and binding stoichiometry of <strong>1</strong>+H₂PO₄^- (1:1) and <strong>1</strong>+F^- (1:2). The resulting binding affinity of <strong>1</strong>+H₂PO₄^- (<em>K_1:1</em> &gt; 10⁴ M⁻¹) and <strong>1</strong>+F^- (<em>K_1:1</em> &gt; 10³ M⁻¹, <em>β₂</em> &gt; 10⁷ M⁻²) is in sharp contrast to that of <strong>1</strong>+other anions (no evident binding). Moreover, 2D NMR studies revealed the structural features of [<strong>1</strong>-H₂PO₄^-] and [<strong>1</strong>-2F^-] complexes, and disclosed that water is involved in the formation of [<strong>1</strong>-2F^-] complexes. At last, liquid-liquid extraction studies exhibited that <strong>1</strong> can selectively recognize and separate H₂PO₄^- from water. This study may provide valuable considerations for the design of molecular cages for selective recognition and separation of H₂PO₄^-.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"46 4","pages":"Pages 536-549"},"PeriodicalIF":2.6,"publicationDate":"2026-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148207934","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}

{"title":"Design and Synthesis of New 1,2,4-Triazolo-Thiadiazine-Quinoxalin-2(1H)-One Conjugates as EGFR Targeting Agents","authors":"Vasavi Katti (Investigation) ,&nbsp;Gouthami Dasari (Data curation) ,&nbsp;Basupally Srinivas (Investigation) ,&nbsp;Yellaiah Bonakolluru (Methodology) ,&nbsp;Rambabu Palabindela (Software) ,&nbsp;Srinivas Bandari (Supervision)","doi":"10.1080/10406638.2025.2605147","DOIUrl":"10.1080/10406638.2025.2605147","url":null,"abstract":"<div><div>The synthesis of 1,2,4-triazolo-thiadiazine-quinoxalin-2(1<em>H</em>)-one conjugates (<strong>5a-n</strong>) is described, and their anticancer activity was evaluated against two breast cancer cell lines, MCF-7 and MDA-MB231. Notably, conjugate <strong>5f</strong> emerged as the most potent with IC₅₀ values of 3.96 ± 0.05 μM for MCF-7 and 4.50 ± 0.02 μM for MDA-MB231 as compared to standard drug IC₅₀ values of 3.89 ± 0.05 μM for MCF-7 and 4.56 ± 0.08 μM for MDA-MB231. Conjugates <strong>5 g</strong> and <strong>5e</strong> showed moderate activity, with IC₅₀ values of 4.56 ± 0.10 μM for MCF-7 and 6.92 ± 0.05 μM for MDA-MB231, and 5.89 ± 0.20 μM for MCF-7 and 4.98 ± 0.07 μM for MDA-MB231, respectively. The conjugates <strong>5e</strong>, <strong>5f</strong>, and <strong>5 g</strong> were evaluated for their ability to inhibit EGFR tyrosine kinase. Conjugate <strong>5f</strong> exhibited potent inhibitory activity (IC₅₀ = 0.89 ± 0.10 nM), compared to erlotinib (IC₅₀ = 1.26 ± 0.02 nM), while conjugates <strong>5e</strong> and <strong>5 g</strong> showed lower activity with IC₅₀ values of 1.34 ± 0.09 nM and 1.46 ± 0.09 nM, respectively. Molecular docking studies were conducted on the three potent conjugates, <strong>5e</strong> (−9.04 kcal/mol), <strong>5f</strong> (−9.23 kcal/mol), and <strong>5 g</strong> (−9.06 kcal/mol), with EGFR (PDB: 4HJO), demonstrating superior binding affinities compared to erlotinib (−8.12 kcal/mol). These findings highlight their potential as potent EGFR-targeted anticancer lead drugs. Furthermore, in silico pharmacokinetic studies performed on the three potent conjugates <strong>5e</strong>, <strong>5f</strong>, and <strong>5 g</strong> using SWISS/ADME and pkCSM showed that these compounds followed the Lipinski rule, Veber rule, Egan rule, Ghose rule, and Muegge rule without any deviations.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"46 4","pages":"Pages 550-566"},"PeriodicalIF":2.6,"publicationDate":"2026-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148208361","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}

{"title":"A Sustainable Caffeine–HNO3 Catalytic System for the Synthesis of Biologically Relevant Fused Pyrimidines","authors":"Ayushi Bhatnagar (Conceptualization Methodology Visualization Writing – original draft) ,&nbsp;Rajendra Prasad Pakhariya (Funding acquisition Investigation) ,&nbsp;Neeraj Kumar (Software) ,&nbsp;Ganesh Sharma (Software) ,&nbsp; Gangotri Pemawat (Conceptualization Funding acquisition Supervision Writing – review & editing)","doi":"10.1080/10406638.2025.2611802","DOIUrl":"10.1080/10406638.2025.2611802","url":null,"abstract":"<div><div>A sustainable and versatile multicomponent protocol has been established for the synthesis of pyrido[4,5-<em>d</em>]pyrimidine derivatives employing caffeine–HNO₃ as a recyclable, metal-free catalyst under mild ethanolic conditions. The strategy enables rapid access to the target fused heterocycles in consistently high yields with concise reaction durations, while avoiding harsh reagents and complex purification steps. The catalyst was comprehensively characterized using FT-IR, NMR, XRD, SEM, EDS, BET surface area analysis, and TGA. It was successfully reused over multiple cycles with minimal loss of activity, confirming its efficiency and operational simplicity. The greenness of the protocol was further validated by eco-metrics, highlighting its potential as an environmentally benign route. The synthesized compounds were subjected to preliminary biological screening, which demonstrated notable antibacterial activity and measurable cytotoxicity. The <em>in silico</em> studies including molecular docking, pharmacokinetics, and ADMET predictions supported the experimental findings and revealed promising drug-like properties. Collectively, this work presents a practical, eco-friendly, and scalable approach for the construction of fused heterocyclic scaffolds with significant medicinal relevance.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"46 4","pages":"Pages 489-515"},"PeriodicalIF":2.6,"publicationDate":"2026-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148207935","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}

{"title":"Design and Mechanistic Analysis of Novel Antiallergic Agents Using Integrative Computational Approaches Comprising Molecular Docking, DFT, Simulation Dynamics, and Retrosynthesis Studies","authors":"Mohammad Y. Alshahrani (Conceptualization Investigation Supervision) ,&nbsp;Aqsa Laraib (Investigation Methodology Visualization) ,&nbsp;Shamsa Bibi (Formal analysis Project administration Supervision) ,&nbsp;Shimmaa Mansour Moustafa Mohamed (Data curation Formal analysis Project administration Supervision) ,&nbsp;Shafiq urRehman (Data curation Formal analysis Supervision) ,&nbsp;Shabbir Muhammad (Funding acquisition Project administration Supervision Validation)","doi":"10.1080/10406638.2026.2621954","DOIUrl":"10.1080/10406638.2026.2621954","url":null,"abstract":"<div><div>The histamine-1 receptor (H1R), a rhodopsin-like G-protein-coupled receptor, is a pivotal mediator of allergic and inflammatory responses. In this study, novel derivatives of diphenhydramine (<strong>DPH-1</strong> to <strong>DPH-3</strong>) and carbinoxamine (<strong>CBX-1</strong> to <strong>CBX-3</strong>) were systematically designed and evaluated as potential H1R antagonists using an integrated computational approach. Virtual screening of a 50-compound library identified eight promising candidates, with physicochemical profiling confirming favorable drug-likeness consistent with Lipinski’s criteria. Molecular docking highlighted <strong>DPH-2</strong> and <strong>CBX-2</strong> as top candidates, exhibiting strong binding affinities and stable interactions with key H1R residues. Molecular dynamics simulations further confirmed the structural stability and persistence of ligand–receptor interactions under physiological conditions. Density functional theory (DFT/B3LYP/6-31 + G(d)) calculations provided electronic and reactivity profiles of selected ligands. Frontier molecular orbital (FMO) analysis identified a narrow HOMO-LUMO gap (4.95 eV) for CBX-2, correlating with high reactivity, while the ΔE_H-L for DPH-2 (5.33 eV) suggested electronic stability. Overall, this integrative strategy identifies <strong>DPH-2</strong> and <strong>CBX-2</strong> as promising H1R antagonists with optimized pharmacokinetic and binding profiles. AI-assisted retrosynthesis further confirmed feasible synthetic accessibility, underscoring their potential as next-generation anti-allergy therapeutics. Their balanced reactivity, structural stability, and drug-like properties underscore their potential as innovative anti-allergy therapeutics, offering rational framework for future ligand design and optimization.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"46 4","pages":"Pages 631-654"},"PeriodicalIF":2.6,"publicationDate":"2026-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148208327","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}

{"title":"Synthesis, Nanoformulation, Molecular Modeling, and Anticancer Studies of 1,2,3-Triazole/Oxo-2-Thioxo-Thiazolidine Hybrids Using NF-κB and p-AMPK Pathways","authors":"Gorgina M. H Labib (Conceptualization Data curation Formal analysis Funding acquisition Investigation Methodology Writing – original draft Writing – review & editing) ,&nbsp;Ahmed R. Rabee (Methodology) ,&nbsp;Mohamed Hagar (Conceptualization Data curation Formal analysis Investigation Methodology Supervision Validation Visualization Writing – original draft Writing – review & editing) ,&nbsp;Somia Metwali (Conceptualization Methodology Supervision) ,&nbsp;Noha S. El-Salamouni (Data curation Formal analysis Methodology Validation Writing – original draft) ,&nbsp;Mariam H. Youssef (Formal analysis Investigation Methodology Validation Writing – original draft) ,&nbsp;Maged A. El Sawy (Data curation Investigation Methodology Software Validation Writing – original draft) ,&nbsp;Maged W. Helmy (Conceptualization Formal analysis Investigation Methodology Validation Visualization Writing – original draft Writing – review & editing) ,&nbsp;Mohamed N. Abd Al Moaty (Conceptualization Data curation Formal analysis Methodology Supervision Validation Visualization Writing – original draft Writing – review & editing)","doi":"10.1080/10406638.2026.2628713","DOIUrl":"10.1080/10406638.2026.2628713","url":null,"abstract":"<div><div>This study reports the synthesis of triazole-rhodanine hybrid compounds (<strong>4a-c</strong>) <em>via</em> copper-catalyzed click chemistry as multi-target anticancer agents for non-small-cell lung cancer (NSCLC), achieving yields of 78–92%. Comprehensive structural characterization was accomplished through spectroscopic analysis (FT-IR,¹H NMR,1³C NMR, elemental analysis, and HRMS). The synthesized derivatives demonstrated significant anticancer activity with IC₅₀ values ranging from 47.71–70.10 μM against A549 cells and selectivity indices (SI) of 1.28–3.56. Molecular docking simulations revealed strong binding affinities (ΔG = −8.41 to −10.42 kcal/mol) against critical oncogenic targets: nuclear factor kappa B (NF-κB), Cyclin D1, phosphorylated AMP-activated protein kinase (p-AMPK), and vascular endothelial growth factor 1 (VEGF1), establishing a multi-target therapeutic mechanism. Chitosan-based nanoformulations substantially enhanced therapeutic efficacy by 2.5–4.2-fold, with nanoparticles (size: 59.2–85.2 nm, PDI: 0.807–1.00) achieving IC₅₀ values of 37.58–46.02 μM. The <strong>N-4b</strong> nanoformulation exhibited the highest therapeutic potential (IC₅₀ = 37.58 μM) with excellent drug-likeness properties and superior selectivity (SI = 4.32). This integrated synthetic and computational approach provides a novel framework for developing multi-target triazole-rhodanine hybrids as promising NSCLC therapeutics.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"46 4","pages":"Pages 609-630"},"PeriodicalIF":2.6,"publicationDate":"2026-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148208324","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}

{"title":"From ML300 to Novel Non-covalent Inhibitors of SARS‑CoV‑2 Main Protease via Evolutionary De Novo Design, Virtual Screening, Molecular Dynamics, and Retrosynthetic Strategies","authors":"Anna Geleverya (Data curation Formal analysis Writing – original draft) ,&nbsp;Alexander Kyrychenko (Conceptualization Supervision Validation Writing – original draft Writing – review & editing) ,&nbsp;Volodymyr V. Ivanov (Conceptualization Data curation Methodology Writing – original draft Writing – review & editing) ,&nbsp;Larysa V. Yevsieieva (Conceptualization Data curation Formal analysis Methodology Validation Writing – original draft) ,&nbsp;Volodymyr Fetyukhin (Conceptualization Funding acquisition Methodology Resources Writing – original draft) ,&nbsp;Sergiy M. Kovalenko (Conceptualization Methodology Supervision Writing – original draft Writing – review & editing) ,&nbsp;Oleg N. Kalugin (Funding acquisition Project administration Writing – original draft Writing – review & editing)","doi":"10.1080/10406638.2026.2621962","DOIUrl":"10.1080/10406638.2026.2621962","url":null,"abstract":"<div><div>The main protease (M^pro) of the SARS-CoV-2 coronavirus is essential for viral processing and the disruption of the immune response, making inhibitors derived from the ML300 scaffold valuable as potential non-covalent, pan-coronavirus drugs with improved profiles. This study aimed to discover and develop new small-molecule inhibitors of M^pro effective against emerging variants through an integrated computational and synthetic strategy. The methods involved creating virtual libraries of ML300 analogues (2565 and 11367 compounds) using evolutionary algorithms, followed by an <em>in silico</em> screening process that included pharmacophore filtering and molecular docking calculations against both conventional and drug-resistant variants (including Delta and Omicron). Subsequent ADME calculations served as a secondary filter, ultimately leading to a short list of six lead ML300 analogues. The structural stability of the M^pro complex with the best lead was confirmed through all-atom molecular dynamics (MD) simulations in water, validating its inhibitory potency in an aqueous environment. The key finding is the successful identification of these six analogues, which demonstrated superior predicted binding affinity and favorable drug-likeness. In conclusion, this study validated a powerful <em>in silico</em> discovery pipeline, leading to the identification of highly promising M^pro inhibitors; to prepare for future functional testing, we developed a retrosynthetic strategy and synthesized 47 new ML300 analogues, which represent strong candidates for subsequent <em>in vitro</em> and <em>in vivo</em> studies against coronavirus threats.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"46 4","pages":"Pages 655-691"},"PeriodicalIF":2.6,"publicationDate":"2026-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148208328","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}

{"title":"Curcumin Biowaste Valorization with Microwave–Ultrasonic Energy-Efficient Irradiation Techniques Afford Sustainable Heterocyclic Compounds as Antibacterial and Anticancer Agents Supported by QSAR/DFT","authors":"Munirah M. Al-Rooqi (Methodology Software Validation Writing – original draft) ,&nbsp;Saeed S. Samman (Funding acquisition Methodology Visualization Writing – original draft) ,&nbsp;Saleh A. Ahmed (Investigation Methodology Resources Writing – review & editing) ,&nbsp;Afifa M. Omeman (Methodology Resources) ,&nbsp; Abdullah M. Abdo (Methodology Writing – original draft) ,&nbsp;Sameh A. Rizk (Conceptualization Project administration Supervision Writing – review & editing)","doi":"10.1080/10406638.2026.2624576","DOIUrl":"10.1080/10406638.2026.2624576","url":null,"abstract":"<div><div>Efficient green approach and control with microwave-ultrasonic techniques (MW/US) suit ecofriendly synthesis and environmentally chemical degradation. Curcumin’s degradation is not merely a loss of activity, and it generates a spectrum of bioactive compounds. Oxidative products often enhance therapeutic potential due to the values from turmeric waste streams, aligning sustainable vanillin and ferulic acid extraction, which are valuable bioactive intermediates. It can be increasingly the yield economy with reduce environmental impact and improve reaction mass efficiency. One-pot reactions involving glycine can yield oxazole derivatives, which serve as key starting materials in the synthesis of nitrogen-containing diverse heterocycles. This study addresses the urgent oxidized curcumin need for the therapeutic agents against drug resistance in infectious diseases and cancer. Reaction monitoring and product verification involved TLC, IR, MS, NMR, and elemental analysis for comprehensive characterization. The synthesized of new compounds (<strong>1</strong> to <strong>9</strong>) showed significant antibacterial activity as comparable to ciprofloxacin. Furthermore, the data reveals that synthesized compounds <strong>2</strong>, <strong>5</strong>, <strong>6</strong>, <strong>7</strong>, <strong>8</strong>, and <strong>9</strong> have promising anticancer HepG-2 potential. IC₅₀ of the most potent synthesized compound <strong>9</strong> <em>in vitro</em> anticancer activity was (1.24 μM) that is lower than reference erlotinib (2.97 μM). In the compound <strong>9</strong>, the selectivity indexes were &gt;7 for HepG2 cells and &gt;9 for MCF7 cells at IC₅₀ after 72 hs. The suggestions for improving the compounds align well with the established principles in drug design and QSAR modeling. Complementary techniques like density functional theory (DFT) calculations are useful to understand electronic properties at a molecular level and support the identification of promising bioactive compounds.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"46 4","pages":"Pages 516-535"},"PeriodicalIF":2.6,"publicationDate":"2026-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148208360","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}

{"title":"A Machine Learning and Quantum Chemical Strategy to Disrupt Oncogenic Arginine Methylation","authors":"Nasrin E. Khalifa (Conceptualization Data curation Formal analysis Investigation Methodology Resources Software Validation Visualization Writing – original draft Writing – review & editing) ,&nbsp;Jowaher Alanazi (Conceptualization Data curation Formal analysis Investigation Methodology Software Validation Visualization Writing – review & editing) ,&nbsp;Muteb Alanazi (Conceptualization Formal analysis Investigation Methodology Software Validation Visualization Writing – review & editing) ,&nbsp;Tareq Nafea Alharby (Conceptualization Formal analysis Methodology Software Validation Visualization Writing – review & editing) ,&nbsp;Ali Felaih Almutairy (Conceptualization Formal analysis Methodology Software Validation Visualization Writing – review & editing) ,&nbsp;Mukhtar Ansari (Conceptualization Formal analysis Methodology Software Validation Visualization Writing – review & editing) ,&nbsp;Amr S. Abouzied (Conceptualization Formal analysis Funding acquisition Investigation Methodology Project administration Resources Software Supervision Validation Visualization Writing – review & editing)","doi":"10.1080/10406638.2025.2611791","DOIUrl":"10.1080/10406638.2025.2611791","url":null,"abstract":"<div><div>Protein arginine N-methyltransferase 1 (PRMT1) plays a key role in gene regulation by modifying proteins through asymmetric arginine dimethylation, a process often linked to cancer development. Due to its elevated activity in cancer, PRMT1 is a promising target for therapeutic intervention. This study used an integrated approach to identify and optimize selective inhibitors of PRMT1, starting from the known compound GSK3368715. Over 1,000 structurally related analogs were screened for their binding potential. Top candidates underwent quantum mechanical optimization and docking studies, which confirmed strong interactions with key active-site residues, including hydrogen bonding with Tyr57 and Glu171, and <em>π-π</em> stacking with Tyr53 and Phe54. Molecular dynamics simulations revealed stable binding behavior, supported by MM/GBSA binding energy calculations. One compound, 118971667, showed particularly high binding affinity and structural stability. Principal component analysis and free energy landscapes further confirmed its favorable dynamics. Additionally, a machine learning model trained on 290 known PRMT1 inhibitors predicted 118971667 to have strong inhibitory potential (pIC₅₀ of 6.66), outperforming a reference compound. This comprehensive strategy, combining structural modeling, simulations, quantum calculations, and predictive analytics, highlights 118971667 as a promising PRMT1 inhibitor and offers valuable insights into targeting arginine methylation in cancer. </div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"46 4","pages":"Pages 567-590"},"PeriodicalIF":2.6,"publicationDate":"2026-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148208362","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}

{"title":"Design and Synthesis of Aromatic Sulfonohydrazides as Antibacterial Agents: Integrated In Vitro, Biofilm, Efflux Pump Inhibition, and Computational Studies","authors":"Nagarjuna Palathoti (Methodology Project administration Resources Software Writing – original draft) ,&nbsp;Srikanth Jupudi (Formal analysis Software Writing – review & editing) ,&nbsp;Rajeshkumar Raman (Formal analysis Resources) ,&nbsp;Arun Kumar Gupta (Methodology Resources) ,&nbsp;Mohammed Afzal Azam (Conceptualization Software Supervision Writing – review & editing)","doi":"10.1080/10406638.2026.2631537","DOIUrl":"10.1080/10406638.2026.2631537","url":null,"abstract":"<div><div>In this study, a series of N’-phenylmethylidene benzene-sulfonohydrazide derivatives (<strong>C1–C17</strong>) was designed and synthesized. The antibacterial activities of these compounds were systematically evaluated <em>in vitro</em> against selected Gram-positive and Gram-negative bacterial strains using the broth microdilution method. Among the synthesized derivatives, compounds <strong>C1</strong>, <strong>C14</strong>, and <strong>C17</strong> exhibited significant inhibitory activity against <em>Streptococcus pneumoniae</em> MTCC 655, with minimum inhibitory concentrations (MICs) ranging between 9.93 and 14.60 µg/mL, in comparison to ciprofloxacin (MIC: 6.85 µg/mL). In addition, compound <strong>C13</strong> exhibited notable activity against <em>Pseudomonas aeruginosa</em>, with MIC of 4.30 µg/mL Minimum bactericidal concentration (MBC) assays further confirmed that compounds <strong>C1</strong> and <strong>C14</strong> exerted bactericidal effects on <em>S. pneumoniae</em> MTCC 655 at both MIC and sub-MIC concentrations after 12 h of exposure. Consistent with these findings, time–kill kinetic studies demonstrated that compounds <strong>C1</strong>, <strong>C14</strong>, and <strong>C17</strong> achieved complete eradication of <em>S. pneumoniae</em> MTCC 655 within 24 h. Additionally, compounds <strong>C1–C17</strong> was evaluated for cytotoxicity to assess their safety profile. Three compounds <strong>C1</strong>, <strong>C14</strong>, and <strong>C17</strong> were also screened for their ability to inhibit biofilm formation and efflux pump activity. Docking results suggest that coordination with Mg460 at the N-terminal uridyltransferase active site is crucial for the binding of compounds <strong>C1-C17</strong> in the <em>S. pneumoniae</em> GlmU catalytic pocket. <em>In silico</em> predicted ADME profile of compounds <strong>C1–C17</strong> indicates no CNS activity, high oral absorption, no HERG-related cardiotoxicity, and no violation of Lipinski’s rule of five. Collectively, <strong>C1</strong>, <strong>C14</strong>, and <strong>C17</strong> emerged as promising scaffolds for the design of broad-spectrum antibacterial agents.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"46 4","pages":"Pages 591-608"},"PeriodicalIF":2.6,"publicationDate":"2026-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148208363","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}

{"title":"Synthesis, Antioxidant and Anti-proliferative Activity of Novel Pyridonaphthyridines: Multicomponent Reactions of Electron Deficient Acetylenic Compounds","authors":"Somayeh Soleimani Amiri (Formal analysis Writing – original draft Writing – review & editing) ,&nbsp;Zahra Azizi (Formal analysis Software Writing – original draft Writing – review & editing) ,&nbsp;Mehdi Ghambarian (Investigation Software Writing – original draft Writing – review & editing) ,&nbsp;Zinatossadat Hossaini (Investigation Writing – original draft Writing – review & editing)","doi":"10.1080/10406638.2025.2604549","DOIUrl":"10.1080/10406638.2025.2604549","url":null,"abstract":"<div><div>In this investigation, we successfully synthesized fused pyridonaphthyridines, a newly identified class of fused heterocyclic compounds, through an efficient multicomponent reaction. The methodology involved utilizing 3-(2-hydroxyphenyl)-3-iminopropanamide, 2-(1,3-diimino-1,3-dihydro-2H-inden-2-ylidene) malononitrile, alkyl bromides, and activated acetylenic derivatives within an aqueous medium at ambient temperature. Notably, the process was facilitated by a reusable catalyst composed of Ag/Fe₃O₄@GO. The newly synthesized compounds were subsequently evaluated for their antiproliferative potential against MCF-7 breast cancer and HCT-15 colon cancer cell lines using the Sulfo-rhodamine B (SRB) assay, along with their antioxidant capabilities. Among the compounds tested, derivatives <strong>5c</strong> and <strong>5 g</strong> demonstrated notably superior antiproliferative activity relative to their counterparts. To further explore their interaction with biological macromolecules, these two compounds underwent UV-Vis spectral analysis to determine their binding affinities to DNA and bovine serum albumin (BSA). The results revealed affinity constants of K5c-DNA = 7.32 × 10³ M⁻¹, K5g-DNA = 2.09 × 10⁴ M⁻¹, K5c-BSA = 5.32 × 10⁴ M⁻¹, and K5g-BSA = 8.24 × 10⁴ M⁻¹, respectively. The outcomes of this study could provide novel insights into the relationship between the chemical structure of these pyridonaphthyridine analogs and their capacity to inhibit cancer cell proliferation.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"46 3","pages":"Pages 390-410"},"PeriodicalIF":2.6,"publicationDate":"2026-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147807225","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}