Polycyclic Aromatic Compounds最新文献

{"title":"Functionalized 2-Amino-4H-1-Benzopyran-4-yl Phosphonate Scaffolds: Synthesis, Anticancer Evaluation and Computational Studies","authors":"Murali Sudileti ,&nbsp;Mohan Gundluru ,&nbsp;Kranthi Kumar Konidala ,&nbsp;Venkataramaiah Chintha ,&nbsp;Saichaithanya Nagaripati ,&nbsp;Bakthavatchala Reddy Nemallapudi ,&nbsp;Pabbaraju Neeraja ,&nbsp;Grigory V. Zyryanov ,&nbsp;Suresh Reddy Cirandur","doi":"10.1080/10406638.2023.2284799","DOIUrl":"10.1080/10406638.2023.2284799","url":null,"abstract":"<div><div>Prostate, breast, and lung cancers are various human cancers that have been associated with SRC kinase mutations. Therefore, the development of potent and selective SRC kinase inhibitors is an exciting area of interest for researchers. In this study, we synthesized a series of 2-amino-4H-1-benzopyran-4-yl phosphonate derivatives through a one-pot reaction involving appropriately substituted salicylaldehydes, malononitrile, and diethyl phosphite, with meglumine as the catalyst. We conducted <em>in vitro</em> screening of these compounds for their anticancer activity against human prostate cancer (DU-145), breast cancer (MCF-7), and lung cancer (A549) cell lines using the MTT assay. Notably, compounds <strong>4a</strong>, <strong>4j</strong>, <strong>4k</strong>, and <strong>4l</strong> exhibited promising anticancer activity. Molecular docking studies of these compounds supported their potential as therapeutic agents for SRC kinase inhibition. Specifically, compounds <strong>4a</strong>, <strong>4b</strong>, <strong>4c</strong>, <strong>4d</strong>, and <strong>4e</strong> demonstrated strong Δ<em>G</em> binding affinities ranging from −7.9 to −7.4 kcal/mol. These findings suggest that these molecules hold promise for cancer treatment.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"44 10","pages":"Pages 6787-6805"},"PeriodicalIF":2.4,"publicationDate":"2024-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138504152","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":"Naphthalene-Degrading Bacteria with Potential for Remediating Marine Environments","authors":"K.C.F. Santaren ,&nbsp;E.S. Lopes ,&nbsp;H.G.V. Rocha ,&nbsp;A.C.A. Domingos ,&nbsp;D.A. Jurelevicius ,&nbsp;L. Seldin","doi":"10.1080/10406638.2024.2344766","DOIUrl":"10.1080/10406638.2024.2344766","url":null,"abstract":"<div><div>Brazil is one of the largest oil producers in the world, and petroleum exploration is predominant in marine environments, mainly in the city of Rio de Janeiro. These environments become vulnerable to oil spills, which can be remedied by petroleum hydrocarbon-degrading bacteria. To better understand the distribution of polycyclic aromatic hydrocarbon (PAH)-degrading bacteria in these marine environments, water samples were collected from eight beaches (Arpoador, Grumari, Vermelha, Sahy, Itacuruçá, Itaipuaçu, Ferradura, and Itaipu) along the Rio de Janeiro coastline and further contaminated with 0.1% naphthalene, used as a PAH model. Naphthalene-enriched bacteria were isolated in marine agar, identified using 16S rRNA sequencing, and tested for emulsification and naphthalene degradation. Thirty-five different genera were observed among the 231 isolates, most belonging to Proteobacteria. Some genera were found in at least half of the studied beaches, such as <em>Mesoflavibacter</em>, <em>Muricauda</em>, <em>Alteromonas</em>, <em>Salipiger</em>, <em>Pseudooceanicola</em>, and <em>Celeribacter</em>, while others were found in only a few water samples. Seventeen and 18 strains were considered to be positive for naphthalene degradation and emulsification, respectively, making them the most promising strains for naphthalene bioremediation. Five of these strains were positive for both degradation and emulsification. This study contributes to the selection of potential candidates for further studies on the remediation of PAHs in tropical marine environments worldwide.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"44 10","pages":"Pages 7050-7060"},"PeriodicalIF":2.4,"publicationDate":"2024-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140933139","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":"An Attractive Route to Benzothiazole or Benzoxazole-Sulfide Aryls: CuFe2O4 NPs as a Highly Efficient Recoverable Nanocatalyst for Three-Component Coupling Reaction of Benzoazoles with Aryl Iodides and Sulfur Source in ChCl-Urea","authors":"F. Al-Dolaimy ,&nbsp;Dheyaa Yahaia Alhameedi ,&nbsp;Fadhil A. Rasen ,&nbsp;Holya A. Lafta ,&nbsp;Noor Kadhim Abed ,&nbsp;Ahmed Hussien Alawadi ,&nbsp;Ali Alsaalamy ,&nbsp;Kasim Kadhim Alasedi ,&nbsp;Mustafa-Saleh Shafik","doi":"10.1080/10406638.2023.2283623","DOIUrl":"10.1080/10406638.2023.2283623","url":null,"abstract":"<div><div>Magnetic nanoparticles are efficient catalytic systems for various reactions because of their high efficiency and easy separation. Amongst magnetic nanoparticles, copper ferrite (CuFe₂O₄ NPs) is one of the different types of ferrites, which is widely used in catalytic reactions because of its magnetic properties. On the other hand, deep eutectic solvents (DESs) consisting of a hydrogen bond acceptor component and a hydrogen bond donor component have recently attracted the attention of many researchers as green solvents. ChCl-urea is considered a green DES that has been reported several times to carry out chemical reactions. In recent years, research on the synthesis of 2-thioaryl-benzothiazoles and 2-thioaryl-benzoxazoles (compounds containing C-S aryls and benzothiazoles and benzoxazoles scaffolds) has become an attractive challenge in organic chemistry. In this research, we report the synthesis of 2-thio-benzothiazoles and 2-thioaryl-benzoxazoles by CuFe₂O₄ NPs in ChCl-urea as an efficient nanocatalyst. These compounds were synthesized via a one-pot, three-component coupling reaction of benzoxazoles or benzothiazoles with aryl iodides and S₈ as a sulfur source in the presence of KOAc as a base.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"44 10","pages":"Pages 6681-6695"},"PeriodicalIF":2.4,"publicationDate":"2024-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138504149","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 Substituted Anilino 6-(3,4,5-Trimethoxyphenyl)Pteridine Derivatives and Invitro Evaluation as Potential Cytotoxic Agents","authors":"Shyam Kumar Gajula ,&nbsp;Gattu Sridhar ,&nbsp;Kiran Gangarapu ,&nbsp;Kalyani Sambaru ,&nbsp;Rameshwar Nimma ,&nbsp;Shireesha Boyapati ,&nbsp;Chandrasekhar Vasam ,&nbsp;Satyanarayana Mavurapu","doi":"10.1080/10406638.2023.2282642","DOIUrl":"10.1080/10406638.2023.2282642","url":null,"abstract":"<div><div>A new library of target compounds (<strong>9a-j</strong>) was designed, synthesized, and fully characterized by ¹HNMR, ¹³CNMR, and mass spectroscopy techniques. The target compounds were screened for their cytotoxic properties against cancer cell lines Colo-205, MCF-7, A549, and A2780 by employing the MTT assay, using the etoposide as the positive control. Among the newly synthesized target compounds, four compounds <strong>9b-9d</strong> and <strong>9j</strong> exhibited superior cytotoxic properties to the reference standard (etoposide). In particular, compound <strong>9b</strong> was more cytotoxic against all four cell lines with IC₅₀ in the range of 0.016 to 0.17 μM. Further 9b is more selective toward A549 and followed by MCF-7. Molecular docking studies of all the target compounds were carried out against hDHFR to see the binding interactions and binding affinities. Ligands <strong>9b</strong> and <strong>9c</strong> have the highest binding affinities toward hDHFR and these results substantiate the experimental findings. The MEC was analyzed for the most potent compounds <strong>9b</strong> and <strong>9c</strong>. All the ligands have passed the Insilico ADME properties and haven‘t violated more than one Ro5.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"44 10","pages":"Pages 6646-6658"},"PeriodicalIF":2.4,"publicationDate":"2024-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138504145","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 New Azomethine Chemosensor for Naked-Eye Detection of CN− and AcOˉ: Application to Determination of Cyanide in Some Agro-Products and Poisoned Human Blood Samples","authors":"Mahsa Hassani ,&nbsp;Hamid Khanmohammadi ,&nbsp;Daruish Badakhshan","doi":"10.1080/10406638.2023.2282635","DOIUrl":"10.1080/10406638.2023.2282635","url":null,"abstract":"<div><div>A new symmetrical azomethine probe, H₂L, has been synthesized <em>via</em> a condensation reaction of N, N´-Ethylene bis (3-formyl-5-methyl salicylaldimine), with Isonicotinic hydrazide in EtOH. The anion recognition studies exhibited that H₂L acts as a chemosensor for the detection of CN⁻ and AcO⁻ in pure DMSO and DMSO/H₂O 90:10(V/V) media over other basic anions such as F⁻, Cl⁻, Br⁻, I⁻, N₃⁻, SO₄²⁻, SO₃²⁻, PO₄³⁻, H₂PO₄⁻, HSO₄⁻, NO₂⁻, and NO₃⁻. The ability of the H₂L for rapid colorimetric sensing of CN⁻ and AcOˉ was studied using UV–Vis, and ¹H NMR titration methods. The detection limits of H₂L toward CN⁻ and AcO⁻ in the semi-aqueous medium were found to be 2.12 and 2.63 μM, respectively, which are lower than the LOD of some existing azomethine probes. Effectively, H₂L was used to qualitatively and quantitatively detect cyanide ions in the human-poisoned blood and some of the agro-products containing cyanogenic samples without relying on expensive instruments.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"44 10","pages":"Pages 6630-6645"},"PeriodicalIF":2.4,"publicationDate":"2024-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138504147","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":"Photophysical and Physiochemical Study of New Pyrenyl Chalcone Derivatives as Sensitizers for Organic Solar Cells","authors":"Rineswary Rajasagaran ,&nbsp;Siti Nabilla Aliya Mohd Nizar ,&nbsp;Saleh K. Alsaee ,&nbsp;Mohd Mustaqim Rosli ,&nbsp;Siti Azrah Mohamad Samsuri ,&nbsp;Abdul Razak Ibrahim ,&nbsp;Suhana Arshad","doi":"10.1080/10406638.2024.2339825","DOIUrl":"10.1080/10406638.2024.2339825","url":null,"abstract":"<div><div>Three pyrenyl chalcone derivatives namely, <strong>PCH1</strong>, <strong>PCH2,</strong> and <strong>PCH3</strong> were synthesized by utilizing the Claisen-Schmidt condensation technique. Compound <strong>PCH1</strong> was successfully recrystallized <em>via</em> the slow evaporation technique. To determine and refine the crystal structure, the single crystal is subjected to X-ray diffraction (XRD) analysis. Crystal packing reveals that intermolecular C-H···O interactions bind molecules in compound PCH1 in a head-to-head arrangement. Intramolecular charge transfer (ICT) between molecules has improved as a result of the compound’s C-H···O contacts. The compounds were then characterized using UV-Vis spectroscopy where all compounds have an energy gap that is within the low range, ranging from 2.89 to 2.94 nm. Furthermore, the HOMO-LUMO energy levels of the pyrenyl chalcones were examined by conducting CV analysis. The energy levels of the compounds essentially lie between the conduction band of TiO₂ and the redox potential (<span><math><mrow><msup><mrow><mi>I</mi></mrow><mrow><mo>−</mo></mrow></msup></mrow><mo>/</mo><mrow><msubsup><mrow><mi>I</mi></mrow><mrow><mn>3</mn></mrow><mrow><mo>−</mo></mrow></msubsup></mrow></math></span>) of the electrolyte. FESEM and EDX analyses were utilized in solar cell performance investigations to examine the surface topography and elemental mapping of the pyrenyl compound on the TiO₂ layer, correspondingly. Compound <strong>PCH2</strong> emerges as the most effective dye-sensitizer in DSSC applications due to the anchoring of strong substituent groups in the compound, even though all three compounds demonstrated suitability as dye-sensitizer materials.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"44 10","pages":"Pages 6970-6987"},"PeriodicalIF":2.4,"publicationDate":"2024-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140570345","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, Synthesis, Drug-Likeness, anti-Inflammatory, Antimicrobial Activity, and Molecular Docking Studies of Pyrimidine Analogs","authors":"Jeelan Basha N ,&nbsp;Akshay KT","doi":"10.1080/10406638.2024.2331519","DOIUrl":"10.1080/10406638.2024.2331519","url":null,"abstract":"<div><div>Grounded on medicinal significances of pyrimidines, herein we are reporting initially the design and synthesis of 1-(2-benzylthiopyrimidin-4-yl)-benzimidazol-2-thioacetic acid/thioacetate <strong>2(a, b),</strong> 1-(2-benzylthiopyrimidin-4-yl)-3,5 diaryl-2-pyrazoline <strong>(3)</strong> and 1-(2-benzylthiopyrimidin-4-yl)-3,5-dimethylpyrazole <strong>(4).</strong> In silico screening such as molecular docking studies of these compounds with inflammation-causing enzyme cyclooxagenase-2 <strong>(COX-2)</strong> suggests that only <strong>2a</strong> has shown a strong affinity for the COX-2 (−9.0 kcal/mol) and forms three hydrogen bonds with active amino acid residues in comparison with standard anti-inflammatory drugs celecoxib (-8.8 kcal/mol) and indomethacin (-7.7 kcal/mol). However, <em>in vitro,</em> anti-inflammatory activity reveals that IC₅₀ of compound <strong>2a</strong> was 3.5 μM compared to celecoxib with IC₅₀ of 0.65 μM. Also, <strong>2a</strong> has displayed comparable activity of standard antibacterial drug gentamycin against <em>E. coli</em> with MIC 6.5 μM. Furthermore, the drug-likeness of potent compounds was studied using Swiss ADME and Mol inspiration software. All the compounds showed optimum drug-likeness without violating Lipinski’s rule of five. With our best observation and based on comparative SAR studies of these analogs with celecoxib and indomethacin, we conclude that compound <strong>2a</strong> could develop as a therapeutically potent anti-inflammatory agent.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"44 10","pages":"Pages 6957-6969"},"PeriodicalIF":2.4,"publicationDate":"2024-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140570354","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":"Density Functional, Dielectric Studies and Anticancer Activity of (2e)-1-(3-Bromothiophen-2-yl)-3-(2, 3, 5-Trimethoxyphenyl) Prop-2-en-1-One","authors":"T. Beena ,&nbsp;A. Nataraj ,&nbsp;G. Mariappan ,&nbsp;Badiadka Narayana ,&nbsp;K.S. Nivedhitha","doi":"10.1080/10406638.2024.2339835","DOIUrl":"10.1080/10406638.2024.2339835","url":null,"abstract":"<div><div>In this work, the optimized structure parameters, and vibrational wavenumbers of (2E)-1-(3-Bromothiophen-2-yl)-3-(2, 3, 5-trimethoxyphenyl) prop-2-en-1-one (BTTP) molecule have been predicted by Density Functional Theory (DFT) method with B3LYP/6–311++G (d,p) basis set. The calculated vibrational wavenumbers have been compared with observed FT-IR (4000 − 400 cm⁻¹) and FT-Raman (3500 − 100 cm⁻¹) wavenumbers. The difference between the observed and the scaled wavenumber values of most of the fundamentals is very small. Using the aid of VEDA 4 software, the vibrational assignments were made using potential energy distributions. The calculated HOMO, LUMO energies and energy differences demonstrate that charge transfers take place within the molecule. The stability of the molecule arising from hyperconjugative interactions, and charge delocalization have been analyzed using natural bond orbitals (NBO) analysis. The results provide that charge in electron density (ED) in the bonding, and antibonding orbital and second order delocalization energies <em>E⁽²⁾</em> confirms the occurrence of intramolecular charge transfer (ICT) within the molecule. Thermodynamic parameters such as entropy (S), enthalpy changes (ΔH) and heat capacity at constant pressure (C_p) are calculated in the temperature range from 100 to 700 K. The first hyperpolarizability (β), dipole moment (μ), and polarizability (α) values are being used to confirm the nonlinear optical behavior of the molecule. In addition, the dielectric properties explain the interactions between the sample and solvent at high frequencies. Finally, the compound is taken for the docking studies and molecular docking was performed against the potential target protein tankyrase and the results are compared with the drug Warfarin. The anticancer activity of BTTP confirms that it can be treated as antineoplastic against the two tested cell lines.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"44 10","pages":"Pages 6988-7005"},"PeriodicalIF":2.4,"publicationDate":"2024-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140570519","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":"New Chromone-Thiazolopyrimidine Hybrids as Potent TNF-α, IL-6 and PGE2 Inhibitors: Synthesis, Anti-Inflammatory Evaluation and Molecular Modeling Studies","authors":"Dina H. Dawood ,&nbsp;Dalia O. Saleh ,&nbsp;Gehad A. Abdel Jaleel ,&nbsp;Eman S. Nossier","doi":"10.1080/10406638.2023.2278668","DOIUrl":"10.1080/10406638.2023.2278668","url":null,"abstract":"<div><div>Inflammation is deemed to be a substantial and terrifying indicator of the advancement of diverse life‐threatening diseases. Regarding the preceding studies that assured the remarkable efficiency of chromone scaffolds and thiazolopyrimidine-based compounds as efficacious anti-inflammatory candidates, a new chromone-thiazolopyrimidine hybrid <strong>3a–t</strong> was synthesized and investigated for their <em>in vivo</em> anti-inflammatory efficacy as well as their ulcerogenic effect. The majority of the examined candidates displayed a noticeable anti-inflammatory potency comparable to the standard drug (celecoxib), and interestingly, they exhibited no ulcerogenic effect. Moreover, the promising compounds <strong>3a</strong>, <strong>3c</strong>, <strong>3i</strong>, and <strong>3 l</strong> were assessed for their inhibitory properties against the production of various inflammatory mediators (TNF-α, IL-6, and PGE2). They demonstrated a noteworthy suppression efficiency on the emission of TNF-α, IL-6 and PGE2 (TNF-α level range 52.30-63.56 pg/mL, IL-6 level range 165.44–177.17 pg/mL, PGE2 level range 38.46–47.21 pg/mL) relative to celecoxib (49.77, 164.49, and 37.50 pg/mL, respectively). Additionally, the molecular docking studies for the bioactive derivatives <strong>3a, 3c, 3i</strong>, and <strong>3l</strong> were accomplished to determine the interaction forms inside the binding sites of the inflammatory mediators TNF-α, IL-6, and mPGES-1. The screened receptors exhibited essential binding interactions with the chromone and the 3-oxothiazolo[3,2-a]pyrimidine scaffolds. Finally, ADME investigations of the latter derivatives portended their significant oral bioavailability and GI absorption.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"44 10","pages":"Pages 6564-6588"},"PeriodicalIF":2.4,"publicationDate":"2024-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138493763","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":"Topological Descriptors of Crystal Carbon Graphite","authors":"Sohan Lal ,&nbsp;Vijay Kumar Bhat ,&nbsp;Sahil Sharma","doi":"10.1080/10406638.2023.2283197","DOIUrl":"10.1080/10406638.2023.2283197","url":null,"abstract":"<div><div>Graph theory plays an important role in modeling, designing, and analyzing the structural characteristics of any molecular structure or complex network. The numerical quantities associated with a molecular structure are called topological descriptors. These descriptors are essential for understanding the topology of molecular structures and their physicochemical properties. In this paper, we study the molecular structure of crystal carbon graphite for <em>r</em>-level, which is one of the most well-known allotropes of carbon. Furthermore, some topological descriptors for the molecular structure of crystal carbon graphite have been computed using degree and neighborhood degree sum-based techniques. The obtained results may be used in understanding the structural characteristics and making predictions about certain physiochemical properties of crystal carbon graphite.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"44 10","pages":"Pages 6659-6680"},"PeriodicalIF":2.4,"publicationDate":"2024-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138504151","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}