Polycyclic Aromatic Compounds最新文献

{"title":"Synthesis, Antibacterial, Anti-Biofilm Properties, and Docking Study of Indeno[1,2-b]Pyridin-5-One Derivatives","authors":"Thoraya A. Farghaly ,&nbsp;Mona H. Ibrahim ,&nbsp;Hanadi Y. Medrasi ,&nbsp;Shimaa A. Metwally ,&nbsp;Magdi E. A. Zaki ,&nbsp;Sami A. Al-Hussain ,&nbsp;Zeinab A. Muhammad ,&nbsp;Refaie M. Kassab","doi":"10.1080/10406638.2024.2418411","DOIUrl":"10.1080/10406638.2024.2418411","url":null,"abstract":"<div><div>In this context, we designed and synthesized a series of hydrazonal and their related indeno[1,2-b]pyridin-5-one derivatives to investigate their antibacterial and anti-biofilm properties. Several of the synthesized compounds exhibited significant efficacy against all microorganism species tested. Most of the compounds demonstrated favorable results when tested against Gram-positive bacteria. The derivatives <strong>4a</strong>, <strong>4f</strong>, <strong>6c</strong>, and <strong>6f</strong> exhibit the highest antimicrobial efficacy, as indicated by their minimum inhibitory concentration (MIC) values ranging from 4 to 512 μg/mL. We conducted additional investigations on <strong>4a</strong>, <strong>6c</strong>, and <strong>6f</strong> for the purpose of examining their synergy using Checkerboard assay. Compound <strong>6c</strong> demonstrated a synergistic impact against methicillin-sensitive <em>Staphylococcus aureus</em> (MSSA) and <em>Pseudomonas aeruginosa</em>, while exhibiting moderate synergistic activity against methicillin-resistant <em>Staphylococcus aureus</em> (MRSA). In addition, the simultaneous use of gentamycin with compounds <strong>4a</strong> and <strong>6f</strong> demonstrates a synergistic impact in fighting against methicillin-resistant <em>Staphylococcus aureus</em> (MRSA) and <em>Pseudomonas aeruginosa</em>, respectively. Three chosen compounds were evaluated for their antibiofilm efficacy. Application of <strong>4a</strong>, <strong>6c</strong>, and <strong>6f</strong> effectively reduced the production of biofilms in MRSA, MSSA, and <em>Pseudomonas aeruginosa</em>, resulting in a significant decrease compared to the untreated samples. In addition, ADME and pharmacokinetic analyses were conducted for the three most potent derivatives, namely <strong>4a</strong>, <strong>6c</strong>, and <strong>6f</strong>. Compounds <strong>4a</strong> and <strong>6c</strong> were subjected to docking in the LasR Quorum-Sensing Receptor, whereas compounds <strong>6c</strong> and <strong>6f</strong> were docked in the sortase enzyme.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"45 5","pages":"Pages 863-883"},"PeriodicalIF":2.4,"publicationDate":"2025-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144534404","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":"Computational Study of Coumarin Compounds as Potential Inhibitors of Casein Kinase 2: DFT, 2D-QSAR, ADMET and Molecular Docking Investigations","authors":"Hind Yassmine Chennai ,&nbsp;Salah Belaidi ,&nbsp;Mebarka Ouassaf ,&nbsp;Leena Sinha ,&nbsp;Onkar Prasad ,&nbsp;Goncagül Serdaroğlu ,&nbsp;Samir Chtita","doi":"10.1080/10406638.2024.2418408","DOIUrl":"10.1080/10406638.2024.2418408","url":null,"abstract":"<div><div>Casein kinase 2 (CK2) is an ubiquitous, essential, and highly pleiotropic protein kinase whose abnormally high constitutive activity is suspected to underlie its pathogenic potential in neoplasia and other diseases. Recently, there has been a notable increase in interest in the use of casein kinase 2 (CK2) inhibitors to improve the treatment of a specific form of cancer while minimizing the risk of undesirable side effects. Recently, using different virtual screening approaches, we have identified several novel CK2 inhibitors. In particular, we have discovered that the coumarin moiety can be considered an attractive CK2 inhibitor scaffold. In the present work, quantitative structure-activity relationship (QSAR) analysis has been employed to envisage the inhibitory effects of 32 coumarin derivatives on the CK2 protein. The most efficient model is found by using multiple linear regression (MLR). Its capability is considered by the external and internal validation values found (R² = 0.884, Q2cv = 0.822, R²pred = 0.821, and R²p = 0.811), which aligned well with Tropsha and Golbraikh’s approach. The highest docking score founded for the newly designed coumarins is −7.50 kcal mol-1, which indicates that candidates can bind to the CK2 receptor with greater affinity. Based on the results of the ADMET properties and drug similarity analyses, a DFT investigation was conducted to confirm the stability of the newly explored compounds. It appears that the most stable complexes are those of compound with the highest binding affinity with a lower risk of toxicité.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"45 5","pages":"Pages 843-862"},"PeriodicalIF":2.4,"publicationDate":"2025-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144534400","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 and Cytotoxicity of Novel β-Ala-Phthalazine-Based Derivatives as VEGFR2 Inhibitors and Apoptosis-Inducers Against Liver Cancer","authors":"Sara M. Emam ,&nbsp;Samir M. El Rayes ,&nbsp;Ibrahim A. I. Ali ,&nbsp;Hamdy A. Soliman ,&nbsp;Mohamed S. Nafie","doi":"10.1080/10406638.2024.2417715","DOIUrl":"10.1080/10406638.2024.2417715","url":null,"abstract":"<div><div>Some novel β-Ala-phthalazine derivatives were synthesized from the parent methyl 3-(2-(4-benzyl-1-oxophthalazin-2(1H)-yl) acetamido)propanoate <strong>(1)</strong>. Then, ester <strong>1</strong> underwent hydrazinolysis to produce the hydrazide 2-(4-benzyl-1-oxophthalazin-2(1<em>H</em>)-yl)-<em>N</em>-(3-hydrazineyl-3-oxo propyl) acetamide (<strong>2</strong>). Under the azide coupling technique, hydrazide <strong>2</strong> formed azide <strong>3</strong> which was further coupled with some amines and amino acid esters hydrochloride to produce the corresponding novel dipeptides <strong>4a–h</strong> and <strong>5a–d,</strong> respectively. Finally, hydrazide <strong>2</strong> was condensed and/or cyclized with some ketones and/or active methylene compounds resulting in the formation of various derivatives <strong>6a-e</strong>. Compounds <strong>2</strong>, <strong>6c</strong>, and <strong>6d</strong> demonstrated significant cytotoxicity, with IC₅₀ values of 1.33, 0.41, and 0.38 μM compared to Sorafenib (IC₅₀ = 2.93 μM). Compounds <strong>6d</strong> exhibited potent VEGFR2 inhibition by 97.6% with an IC₅₀ value of 21.9 μM compared to Sorafenib (94.7% and IC₅₀ value of 30.1 μM). The <strong>6d</strong> treatment significantly increased apoptotic activity by 23.6-fold, causing a halt in cell proliferation at the G2/M phase. Ultimately, it exhibited a strong affinity for the VEGFR2 protein, with a binding energy of −26.8 Kcal/mol, and it established binding contacts with the crucial amino acids involved in the interaction.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"45 5","pages":"Pages 771-792"},"PeriodicalIF":2.4,"publicationDate":"2025-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144534402","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, Characterization and Study of E/Z Isomerization in 3-(2-(2,4-Dimethylphenyl) Hydrazono)-6-Fluoroquinolin-(1H, 3H)-2, 4-Dione","authors":"Enayatollah Moradi Rufchahi ,&nbsp;Fatemeh Ashouri Mirsadeghi","doi":"10.1080/10406638.2024.2421235","DOIUrl":"10.1080/10406638.2024.2421235","url":null,"abstract":"<div><div>The compound 6-fluoro-4-hydroxyquinolin-2(1<em>H</em>)-one (<strong>1</strong>) was synthesized and reacted with diazotized 2, 4-dimethylaniline in a basic medium, yielding the hydrazone derivative (<strong>2</strong>) as a deep yellow crystalline compound. The structure of the purified product was confirmed through FT-IR, 1D and 2D NMR, and mass spectroscopic analyses. The results showed that the product exclusively adopts a hydrazone structure, existing as an equilibrium mixture of E and Z geometrical isomers in solution. DFT quantum calculations at the B3LYP/6-311++G (d, p) level indicated that the hydrazone form of compound (<strong>2</strong>) is more stable than the proposed azo structure, with the Z-hydrazone isomer having the lowest total energy. Additionally, UV-Vis spectroscopy studies of the E and Z isomers of hydrazone compound (<strong>2</strong>) in solvents of varying polarities showed that the E isomer is the predominant species in non-polar solvents.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"45 5","pages":"Pages 884-897"},"PeriodicalIF":2.4,"publicationDate":"2025-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144534407","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":"Efficient Synthesis of Hybrid Compounds from 1,2,3-Triazoles, Benzimidazole, and Thiazolo[3,2-a]Benzimidazole Through Palladium-Catalyzed Coupling-Heteroannulation Reactions","authors":"Hossein Falahatkar ,&nbsp;Hossein Nasr-Isfahani ,&nbsp;Ali Keivanloo","doi":"10.1080/10406638.2024.2426632","DOIUrl":"10.1080/10406638.2024.2426632","url":null,"abstract":"<div><div>Hybrid compounds are synthetic scaffolds of two or more pharmacophores that can be recognized as important reagents to increase the desired activity of biologically active compounds. This investigation develops an efficient and successful procedure for the synthesis of hybrid compounds based on 1,2,3-triazole scaffolds. Hybrid compounds include benzimidazole linked-1,2,3-triazole <strong>9a-d</strong> and thiazolo[3,2-a] benzimidazole linked-1,2,3-triazoles <strong>10a-d</strong> prepared from acetylenic benzimidazoles and substituted iodophenyl-1,2,3-triazoles with 75-90% yields, through Sonogashira coupling and heteroannulation. The reactions were carried out in DMF as the solvent and catalyzed by palladium(II) acetate/copper(I) iodide, in the presence of morpholine as an effective base at 70 °C. One-pot reaction conditions, high reaction yields, and simple reaction procedures are the advantages of this method.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"45 5","pages":"Pages 915-925"},"PeriodicalIF":2.4,"publicationDate":"2025-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144534643","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":"Anti-Forcing Number of Certain k-Circumscribed Peri-Condensed Benzenoid Graphs","authors":"Little Joice S. ,&nbsp;Maria Jesu Raja S.","doi":"10.1080/10406638.2024.2427801","DOIUrl":"10.1080/10406638.2024.2427801","url":null,"abstract":"<div><div>The concept of Kekulé structure (chemically) and perfect matching (mathematically) in a molecular graph <em>G</em> are analogous. A matching <em>M</em> in a graph <em>G</em> is a collection of independent edges in <em>G</em> and is interpreted to be perfect if every single vertex of <em>G</em> is incident with one and only one edge in <em>M</em>. An anti-forcing set <em>S</em> of edges or covalent bonds of <em>G</em> is considered to be present if the removal of <em>S</em> leaves the graph <em>G</em> with a unique perfect matching or Kekulé structure. The anti-forcing set <em>S</em> with the minimal cardinality is referred to as the minimum anti-forcing set, and its cardinality can be expressed as <em>af</em> (<em>G</em>). The anti-forcing number of <em>k</em>-circumscribed peri-condensed benzenoid graphs and certain circum-peri-condensed sheets were investigated and determined in this manuscript.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"45 5","pages":"Pages 996-1009"},"PeriodicalIF":2.4,"publicationDate":"2025-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144534401","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":"Heterocyclic Scaffolds Bearing –N=N- Moiety: Recent Advances in the Synthesis of Heterocyclic Azo-Dispersive Dyes","authors":"Leila Zare Fekri ,&nbsp;Mohaddeseh Kadivar-Kalmarzi ,&nbsp;Rajender S. Varma","doi":"10.1080/10406638.2024.2426631","DOIUrl":"10.1080/10406638.2024.2426631","url":null,"abstract":"<div><div>Azo dyes, comprising azo functionalities joined to aromatic sp2-hybridized C-atom or methane, are deployed in industry and can also be exploited as medicine due to their inherent biological activities. This importance renders the synthesis of these category of azo compounds significant and attractive. Herein, the recent synthesis of various derivatives of heterocyclic compounds with azo moiety such as oxazoles, benzoxazine, diindolylmethanes, coumarins, dihydropyridines, imidazoles, schiff bases, pyrazolopyridines, thiazolidines, thiophenes, pyrimido[4,5-e][1, 3, 4]thiadiazines, quinazolines, thiazoles, oxathiine and pyrazoles, are reviewed for the period 2011-2024. Some of azo dispersive dyes have been evaluated based on biological activity or solvatochromism effect which are also deliberated in this review.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"45 5","pages":"Pages 926-995"},"PeriodicalIF":2.4,"publicationDate":"2025-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144534405","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":"Preparation of New Aminodimethyl(Methylsulfonyl)Dihydropyrido[2,3-d]Pyrimidinedione Derivatives in the Presence of Fe3O4@SiO2@[O-(CH2)2-NH2][CH3CO2H] as Novel Nanocatalyst","authors":"Farhad Shirzaei ,&nbsp;Hamid Reza Shaterian","doi":"10.1080/10406638.2024.2425313","DOIUrl":"10.1080/10406638.2024.2425313","url":null,"abstract":"<div><div>An efficient synthesis of new aminodimethyl(methylsulfonyl)dihydropyrido[<em>2,3-d</em>]pyrimidinedione derivatives <em>via</em> the three components reaction of 2-methanesulfonylacetonitrile, 1,3-dimethyl-6-amino-uracil, and aromatic aldehydes in the presence of [HO-(CH₂)₂-NH₂][CH₃CO₂H] and Fe₃O₄@SiO₂@[O-(CH₂)₂-NH₂][CH₃CO₂H] as novel heterogeneous magnetic nanocatalyst was described. The Fe₃O₄@SiO₂@[O-(CH₂)₂-NH₂][CH₃CO₂H] as nanocatalyst can be easily separated from the reaction mixture by an external magnet, recycled, and reused several times without any significant decrease in catalytic activity. These methods showed several advantages, including high yields, easy operation, and environment-friendly protocols.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"45 5","pages":"Pages 898-914"},"PeriodicalIF":2.4,"publicationDate":"2025-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144534644","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, Crystal Structure, Intermolecular Interactions, HOMO-LUMO, MEP, NLO Properties, and DFT/TD-DFT Investigation of (Z)-5-(4-Nitrobenzylidene)-3-N(3-Chlorophenyl)-2-Thioxothiazolidin-4-One","authors":"Soumia Belhachemi ,&nbsp;Kadda Argoub ,&nbsp;Rachida Rahmani ,&nbsp;Manel Boulakoud ,&nbsp;Ahmed Djafri ,&nbsp;Narimane Kheddam ,&nbsp;Charef Tabti ,&nbsp;Khaled Toubal ,&nbsp;Abdelkader Chouaih","doi":"10.1080/10406638.2024.2417717","DOIUrl":"10.1080/10406638.2024.2417717","url":null,"abstract":"<div><div>A novel heterocyclic compound named (Z)-5-(4-nitrobenzylidene)-3-N(3-chlorophenyl)-2-thioxothiazolidin-4-one (NCTh) was synthesized and analyzed using various techniques, including single crystal X-ray diffraction, FT-IR, UV-Vis, NMR spectroscopy, and mass spectral data methods. NCTh was observed to crystallize in the triclinic crystal system P-1 space group. To validate the experimental findings, density functional theory (DFT) calculations were performed using the B3LYP functional with the 6-311 G(d,p) basis set. The results indicated good agreement in geometrical parameters between the experimental and theoretical outcomes. The study also calculated HOMO-LUMO energies, molecular electrostatic potential (MEP), and global chemical reactivity descriptors to evaluate the compound’s reactivity. Additionally, the study conducted reduced density gradient and Hirshfeld surface analyses to reveal attractive, repulsive, and van der Waals strong and weak interactions. The calculation of thermodynamic parameters was also included. The study focused on investigating the nonlinear optical (NLO) properties of NCTh, which were characterized through key parameters such as the electric dipole moment (µ), polarizability (α), first-order hyperpolarizability (β), and second-order hyperpolarizability (γ). These properties provide insights into the material’s potential applications in optical and photonic technologies. Additionally, a molecular docking study was performed to further explore the structure-activity relationship, particularly in a biological context. The docking results revealed a strong ligand-protein interaction, with a binding energy of −10.3 kcal/mol, indicating significant affinity. Moreover, the inhibition constant (Ki) was calculated to be 0.0281 μM, suggesting a highly potent interaction, which could be relevant for drug design or biochemical applications.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"45 5","pages":"Pages 810-842"},"PeriodicalIF":2.4,"publicationDate":"2025-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144534406","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 Comparative Study: Domination Parameters and Physico-Chemical Properties of Benzenoid Hydrocarbons","authors":"Suliman Khan ,&nbsp;Muhammad Yasir Hayat Malik ,&nbsp;Ozge Colakoglu ,&nbsp;Muhammad Ishaq ,&nbsp;Uroosa Faryad","doi":"10.1080/10406638.2024.2417716","DOIUrl":"10.1080/10406638.2024.2417716","url":null,"abstract":"<div><div>In graph theory, a graph is a mathematical structure that consists of a set of vertices and a set of edges connecting those pairs of vertices. Let <span><math><mrow><mi>G</mi><mo>=</mo><mo>(</mo><mi>V</mi><mo>,</mo><mi>E</mi><mo>)</mo></mrow></math></span> be a graph, a dominating set for <em>G</em> is a subset <span><math><mrow><mi>D</mi><mo>⊆</mo><mi>V</mi></mrow></math></span> of vertices such that every vertex in <span><math><mrow><mi>V</mi><mo>∖</mo><mi>D</mi></mrow></math></span> has at least one neighbor in <em>D</em>. The domination number of <em>G</em>, denoted by <span><math><mrow><mi>γ</mi><mo>(</mo><mi>G</mi><mo>)</mo></mrow><mo>,</mo></math></span> is the minimum cardinality of a dominating set in <em>G</em>. Recently, Khan (2023) performed a comparative study of seven important domination parameters with the <span><math><mrow><mi>π</mi></mrow></math></span>-electronic energy of benzenoid hydrocarbons, with a new theoretical approach. Physico-chemical properties are crucial for understanding the physical and chemical behavior of a molecule. In this paper, we perform a comparative study of those seven domination parameters with the physico-chemical properties of benzenoid hydrocarbons. We find the values of those domination parameters for the 22 lower benzenoid hydrocarbons and follow the statistical approach described by Khan (2023). The two physico-chemical properties to be chosen are the normal boiling point <span><math><mrow><mrow><msub><mrow><mi>T</mi></mrow><mi>b</mi></msub></mrow></mrow><mo>,</mo></math></span> a representative for intermolecular and van-der-Waals type interactions, whereas, the standard enthalpy/heat of formation <span><math><mrow><mo>Δ</mo><mrow><msubsup><mrow><mi>H</mi></mrow><mi>f</mi><mi>o</mi></msubsup></mrow></mrow></math></span> is referred to represent the thermal properties of a molecular graph. This study further enhances that the performance of paired domination number is exceptional among all other parameters and highly correlated with both of the physico-chemical properties. Its correlation coefficient is 0.9981 (respectively, 0.9726) with <span><math><mrow><mrow><msub><mrow><mi>T</mi></mrow><mi>b</mi></msub></mrow></mrow></math></span> (respectively, <span><math><mrow><mo>Δ</mo><mrow><msubsup><mrow><mi>H</mi></mrow><mi>f</mi><mi>o</mi></msubsup></mrow></mrow></math></span>). The outstanding correlation coefficient of paired domination number ensures further usage in quantitative structure-property relationship (QSPR) models.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"45 5","pages":"Pages 793-809"},"PeriodicalIF":2.4,"publicationDate":"2025-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144534556","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}