Journal of Chemical Sciences最新文献

{"title":"Microfluidic synthesis of calcium tungstate CaWO4","authors":"E A Mukhanova,&nbsp;P D Kuznetsova,&nbsp;P V Medvedev,&nbsp;C Y Cárdenas Rodriguez,&nbsp;E R Kolomenskaya,&nbsp;A N Bulgakov,&nbsp;S V Chapek,&nbsp;O E Polozhentsev,&nbsp;A V Soldatov","doi":"10.1007/s12039-024-02322-1","DOIUrl":"10.1007/s12039-024-02322-1","url":null,"abstract":"<div><p>Nowadays, microfluidic synthesis has many advantages over bulk synthesis. By controlling the flow into the microfluidic chip, we can synthesize nanoparticles with defined and precise characteristics. A continuous microfluidics synthesis of CaWO₄ was conducted to obtain nanoparticles with a Scheelite structure approximately 10 nm in diameter. The CaWO₄ nanoparticles were characterized using elemental composition, chemical structure, particle size distribution, and morphology. Calcium tungstate and its derivatives are well known for their optical properties and have great potential for medical applications. The small diameter of nanoparticles allows the synthesis of composites on their basic for theranostics in cancer treatment. Our work indicates the potential opportunity of a continuous microfluidics technique for the rapid fabrication of Scheelite-type tungstate.</p><h3>Graphical abstract</h3><p>Microfluidic synthesis of CaWO₄ nanoparticles with a Scheelite structure using a continuous process yielding 10 nm particles. Characterization includes elemental composition, structure, and morphology. This substance has potential applications in photodynamic therapy because of its optical properties.\u0000</p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142598887","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Copper-catalyzed synthesis of 3-substituted isocoumarins from 2-halogenation benzoic acid and alkynes","authors":"Xiao-Li Qin,&nbsp;Xue-Qing Ding,&nbsp;Yu-Qin Li,&nbsp;Yi-Hao Yu,&nbsp;Fan Xu,&nbsp;Zhou Rong","doi":"10.1007/s12039-024-02311-4","DOIUrl":"10.1007/s12039-024-02311-4","url":null,"abstract":"<div><p>A method for synthesizing 3-substituted isocoumarins under copper catalysis involves the cyclization reaction of <i>o</i>-bromobenzoic acid and alkynes in DMSO, with the assistance of K₂CO₃ at 100 °C. It exhibits a wide range of substrate compatibility and excellent tolerance towards diverse functional groups.</p><h3>Graphical abstract</h3><p>A method for synthesizing 3-substituted isocoumarins under copper catalysis involves the cyclization reaction of o-bromobenzoic acid and alkynes in DMSO, with the assistance of K₂CO₃ at 100 °C. This reaction demonstrates a synthesis yield of 8–81% for 3-substituted isocoumarins.\u0000</p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142598875","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Cu/H–ZSM-5: A highly active and selective catalyst for the production of γ-valerolactone from biomass-derived levulinic acid","authors":"Vijayanand Perupogu,&nbsp;Suresh Babu Gadamani,&nbsp;Rajendiran Rajesh,&nbsp;Putra Kumar Balla,&nbsp;Shyamala Pulipaka,&nbsp;Srinivasa Rao Pinapati,&nbsp;Lingaiah Nakka","doi":"10.1007/s12039-024-02317-y","DOIUrl":"10.1007/s12039-024-02317-y","url":null,"abstract":"<div><p>Investigating alternative energy sources is now crucial since the topic of climate action is growing in significance. One of the most promising renewable biomass feedstocks is levulinic acid (LA), which can be converted via an intermediary called <i>γ</i>-valerolactone (GVL) into value-added products. This study examined the hydrogenation of levulinic acid to <i>γ</i>-valerolactone using various copper-supported H–ZSM-5 catalysts with different Cu loadings (2–30 wt%) that were synthesized using a simple impregnation technique. The synthesized catalyst's morphological and chemical structure was examined using a variety of techniques, including XRD, N₂ adsorption-desorption, TPR, TPD–NH₃, and N₂O titration. Overall, at 265°C and 30 hours of time on stream (TOS), 5 Cu/H–ZSM-5 showed the best conversion (87%) and selectivity (83%).</p><h3>Graphical Abstract</h3><p>One of the most promising renewable biomass feedstocks is levulinic acid (LA), which can be converted via an intermediary called <i>γ</i>-valerolactone (GVL) into value-added products. This study examined the hydrogenation of levulinic acid to <i>γ</i>-valerolactone using copper-supported H–ZSM-5 catalysts with different Cu loadings.</p>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142595623","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Ultrasound-assisted synthesis and structure elucidation of novel quinoline-pyrazolo[1,5-a]pyrimidine hybrids for anti-malarial potential against drug-sensitive and drug-resistant malaria parasites and molecular docking","authors":"Shilpika Khanikar,&nbsp;Prince Joshi,&nbsp;Anamika Sharma,&nbsp;Labet Bankynmaw Marpna,&nbsp;Tara Rangrime A Sangma,&nbsp;Rene Barbie Browne,&nbsp;Shunan Kaping,&nbsp;Philippe Helissey,&nbsp;Renu Tripathi,&nbsp;Jai N Vishwakarma","doi":"10.1007/s12039-024-02294-2","DOIUrl":"10.1007/s12039-024-02294-2","url":null,"abstract":"<div><p>Novel <i>(E)</i>-3-(dimethylamino)-1-(quinolin-3-yl)prop-2-en-1-one and <i>(E)</i>-3-(dimethylamino)-1-(quinolin-3-yl)but-2-en-1-one <b>(2)</b> were synthesized in excellent yields by reacting 3-acetylquinoline with DMF-DMA and DMA-DMA respectively. Subsequently, <b>2</b> were used as the precursors for the synthesis of 3-(pyrazolo[1,5-<i>a</i>]pyrimidin-7-yl)quinolines and 3-(5-methylpyrazolo[1,5-<i>a</i>]pyrimidin-7-yl)quinolines (<b>4</b>). All the synthesized compounds were subjected to structure elucidation and evaluated for their antiparasitic potential with special reference to their anti-malarial properties. The <i>in-vitro</i> studies of the synthesized compounds revealed moderate anti-malarial efficacy for compounds <b>4b</b>, <b>4c</b>, <b>4d</b>, <b>4k</b>, <b>4l</b> and <b>4m</b>. Compounds <b>4g</b> and <b>4i</b> showed highest activity displaying IC₅₀ values of 2.10 and 2.77 <span>(mu)</span>M, respectively, for the chloroquine-sensitive strain of <i>P</i>. falciparum, and 4.26 and 2.87 <span>(mu)</span>M, respectively, for the chloroquine-resistant strain. The <i>in-vitro</i> cytotoxicity of the compounds showed CC₅₀ as &gt;500 <i>µ</i>M and thus, found to be safe. Molecular docking of the novel series of ligand <b>4a</b>–<b>4n</b> against the target protein <i>P. falciparum Pf</i>LDH enzyme target (PDB ID 1LDG) revealed good binding energies ranging from –8.06 to –11.02 kcal/mol with low inhibition constants summed up as 1.04, 473.55, 352.51, 290.9, 437.86, 1.23, 41.18, 26.81, 162.76, 300.38, 70.2, 29.84, 4.14, 8.4 <i>µ</i>M, respectively. The lower the inhibition constant (<i>µ</i>M), the greater is the binding affinity and lower the medication required to inhibit the activity of the target receptor.</p><h3>Graphical abstract</h3><p><i>(E)</i>-3-(dimethylamino)-1-(quinolin-3-yl)but-2-en-1-one with 3-aminopyrazole under ultrasonic irradiation in aqueous medium yielded novel 3-(pyrazolo[1,5-<i>a</i>]pyrimidin-7-yl)quinolines and 3-(5-methylpyrazolo[1,5-<i>a</i>]pyrimidin-7-yl)quinolines. Antimalarial studies against <i>Pf</i>3D7 strain resulted in moderate activity with compound <b>4g</b> showing highest activity. Molecular docking analysis of the compounds reveals the potentiality of the series to serve as antimalarial agents against CQ-sensitive (<i>Pf</i>3D7) and multi-drug-resistant (<i>Pf</i>K1).</p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-10-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142540682","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Lignin-derived Brønsted acidic catalyst for the green synthesis of biologically relevant indole derivatives","authors":"Balasubramaniyam Manikandan,&nbsp;Balasubramanian Indrajit Karikalan,&nbsp;Padmaja Gopal,&nbsp;Vaishanya Moorthy,&nbsp;Supriyo Chakraborty,&nbsp;Subramaniapillai Selva Ganesan","doi":"10.1007/s12039-024-02315-0","DOIUrl":"10.1007/s12039-024-02315-0","url":null,"abstract":"<div><p>Readily available, naturally derived lignin was transformed into a Brønsted acidic organocatalyst. The obtained catalyst was utilized in the environmentally benign synthesis of biologically relevant indole derivatives such as vibrindole, turbomycin, etc. The scope of the developed methodology was further extended for the synthesis of aniline-tethered indoles, 4H-chromene, and indolin-2-one derivatives. Further, vicinal difunctionalization was successfully carried out with the aid of the developed organocatalyst. Imperatively, all the aforementioned reactions were carried out in the aqueous medium. The reusability of the heterogeneous catalyst was also proved by carrying out the reaction with the recovered catalyst.</p><h3>Graphical abstract</h3><p>Lignin-based naturally derived Brønsted acidic organocatalyst was utilized in the environmentally benign synthesis of biologically relevant indole derivatives, 4<i>H</i>-chromene, and indolin-2-one derivatives. All the aforementioned transformations were carried out in an environmentally benign aqueous medium.\u0000</p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-10-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142518585","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"An efficient and environmental friendly synthesis of 1H-pyrazolo[1,2-b]phthalazine-5,10-dione in aqueous hydrotropic medium","authors":"Nilam S Dhane,&nbsp;Aboli C Sapkal,&nbsp;Nilam P Dhumal,&nbsp;Dhananjay N Gaikwad,&nbsp;Santosh B Kamble,&nbsp;Kishor V Gaikwad","doi":"10.1007/s12039-024-02310-5","DOIUrl":"10.1007/s12039-024-02310-5","url":null,"abstract":"<div><p>This study reports a hydrotropic activity for synthesizing 1<i>H</i>-pyrazolo[1,2-b]phthalazine-5,10-dione through one pot four component aldehyde condensation, malononitrile, phthalic anhydride, and hydrazine hydrate. The simple and green hydrotropic synthetic approach offers numerous advantages such as non-toxic, inexpensive, mild reaction conditions, avoidance of harmful solvents, shorter reaction time, an excellent yield of products, simple workup, Chromatography-free, and eco-friendly. ¹H-NMR confirmed all the synthesized compounds.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-10-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142518586","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unravelling the structure and reactivity of N,O-heterocycles: a multifaceted quantum chemical approach using a benzoxazole derivative as a case study","authors":"Fatma Abdellaoui,&nbsp;Amel Haouas,&nbsp;Awatef M Samud,&nbsp;Amal K Belaid,&nbsp;Hanan Al-Ghulikah,&nbsp;Yousef A Taher,&nbsp;Taha Guerfel,&nbsp;Zakaria M Bannur,&nbsp;Melek Hajji","doi":"10.1007/s12039-024-02314-1","DOIUrl":"10.1007/s12039-024-02314-1","url":null,"abstract":"<div><p>Quantum chemistry provides valuable insights into the structure and reactivity of heterocyclic organic compounds, facilitating the rational design of novel molecules with targeted functionalities. In this paper, structural features and chemical properties of 2-(2-phenyl-1,3-benzoxazol-7-yl)benzaldehyde, a benzoxazole-based heterocycle, were investigated. This multifaceted study combines crystallographic and quantum chemical methods to elucidate molecular geometry, crystal packing, and chemical reactivity of mono and dimeric forms. A rich network of intermolecular interactions, including nonclassical hydrogen bonds (C–H···O and C–H···N), <i>π</i>-stacking, and a unique C=O···<i>π</i>(ring) interaction, were found to govern the solid-state structure. Multi-approach quantum mechanics analysis using dispersion-corrected DFT (ωB97X-D/aug-cc-pVTZ) revealed the electronic features, energetics, and nature of these interactions. Furthermore, Conceptual DFT identified the molecule as a moderate electrophile and strong nucleophile in polar organic reactions, while Parr functions pinpointed favourable sites for electrophilic and nucleophilic attacks.</p><h3>Graphical abstract</h3><p>Quantum chemistry provides valuable insights into the structure and reactivity of heterocyclic organic compounds, facilitating the rational design of novel molecules with targeted functionalities. In this paper, a benzoxazole-based heterocycle was computationally investigated using dispersion-corrected density functional theory. The focus was on noncovalent interactions and chemical reactivity in both mono and dimeric forms. This work not only introduces the molecule for future study, but also emphasizes the capability of used theoretical approaches in elucidating structure and reactivity within heterocyclic compounds.\u0000</p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142452908","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Competitive role of aryldiazonium cation and aryldiazene radical in PdIV catalysed C–C coupling reactions: DFT insights","authors":"Gopal Sabapathi,&nbsp;Rajadurai Vijay Solomon,&nbsp;Ponnambalam Venuvanalingam","doi":"10.1007/s12039-024-02308-z","DOIUrl":"10.1007/s12039-024-02308-z","url":null,"abstract":"&lt;div&gt;&lt;p&gt;Aryldiazonium cation undergoes C–C coupling reactions through instant formation of Pd&lt;sup&gt;IV&lt;/sup&gt; aryldiazenido complex with the precursor [(Tp*)Pd&lt;sup&gt;II&lt;/sup&gt;Me&lt;sub&gt;2&lt;/sub&gt;]&lt;sup&gt;-&lt;/sup&gt; complex (Tp*&lt;span&gt;(=)&lt;/span&gt;tris(3,5-dimethyl-1-pyrazolyl)borate). This Pd&lt;sup&gt;IV&lt;/sup&gt; arylazenido complex is the first high-valent Pd&lt;sup&gt;IV&lt;/sup&gt; complex in C–C coupling reactions which can decompose further into aryldiazonium cation and Pd&lt;sup&gt;II&lt;/sup&gt; complex and follow a series of reactions via a two-electron or ionic path. Alternatively, it can decompose into aryl radical (&lt;b&gt;AniR&lt;/b&gt;) and follow one-electron or radical path forming the C–C coupled product. The possibility of these two mechanisms were proposed by Fekl and co-workers [&lt;i&gt;Dalton Trans&lt;/i&gt;. &lt;b&gt;2017&lt;/b&gt;, &lt;i&gt;46&lt;/i&gt;, 4004–4008] and in this work, DFT calculations have been performed to clarify the mechanism as well as to probe the competitive role of aryldiazonium cation and aryl radical (&lt;b&gt;AniR&lt;/b&gt;) in this reaction. In the two-electron pathway the process follows sequentially oxidative addition, transmetallation, oxidative addition and dinitrogen extrusion, and reductive elimination to form the C–C coupled product 4,4′-dimethoxybiphenyl (&lt;b&gt;P1&lt;/b&gt;) and 4-methoxy toluene (&lt;b&gt;P3&lt;/b&gt;). In the one-electron or radical pathway, 4-methoxyphenyl radicals are formed directly and they recombine to give &lt;b&gt;P1&lt;/b&gt;. There are other products including [(Tp*)Pd&lt;sup&gt;IV&lt;/sup&gt;Me&lt;sub&gt;3&lt;/sub&gt;] (&lt;b&gt;P2&lt;/b&gt;) and ethane (&lt;b&gt;P4&lt;/b&gt;) formed in the reaction. QTAIM calculations reveal that methyl group migrates as a cation in the transmetallation step of the two-electron path. N&lt;sub&gt;2&lt;/sub&gt; extrusion passes through a six membered cyclic transition state involving orbital and CH--.&lt;i&gt;π&lt;/i&gt; interactions, and reductive elimination passes through a three-membered cyclic transition state. NBO calculations explain the nature of metal-ligand bonding of the species involved in the reaction path. A close inspection of the activation barriers shows the one-electron pathway seems to be favoured over two-electron path because it is low lying and everything becomes irreversible once aryl radical is formed, which quickly undergoes completely irreversible coupling, whereas the first several steps of the two-electron pathway are all reversible. This is in agreement with the experiment and calculations further clarify that the proposed Pd&lt;sup&gt;IV&lt;/sup&gt; diaryldiazenido complex is not feasible. Computations thus reveal that aryldiazonium cation starts the reaction by forming [(Tp*)Pd&lt;sup&gt;IV&lt;/sup&gt;Me&lt;sub&gt;2&lt;/sub&gt;(pmbd)](&lt;b&gt;RC&lt;/b&gt;) complex and this complex reacts favourably through aryl radical to form the products.&lt;/p&gt;&lt;h3&gt;Graphical abstract&lt;/h3&gt;&lt;p&gt;Aryldiazonium cation readily reacts with the precursor Pd&lt;sup&gt;II&lt;/sup&gt; complex to give Pd&lt;sup&gt;IV&lt;/sup&gt; aryldiazenido complex and this complex undergoes C–C coupling reaction via radical pathway through aryl radical and forms 4, 4′-dimethoxybiphenyl as a major product, and ethane and 4-metho","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142452907","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Soft ionic atmosphere model for molar conductivity, diffusion coefficient and viscosity in concentrated electrolytes","authors":"Prerna,&nbsp;Rama Kant","doi":"10.1007/s12039-024-02312-3","DOIUrl":"10.1007/s12039-024-02312-3","url":null,"abstract":"<div><p>A novel approach using a soft ionic atmosphere model for the diffusion of ions in concentrated aqueous electrolytes is developed to quantify molar conductivity (<span>(Lambda)</span>), diffusion coefficient (<i>D</i>), and relative viscosity (<span>(eta _{text {r}}^*)</span>). The entropy-driven expansion of the ionic atmosphere in the concentrated electrolyte is characterized through average ion size (<span>({overline{r}}_{text {H}})</span>), ionic screening length for point particle ions (<span>(l_{text {D}})</span>) and a hardness exponent (<span>(gamma)</span>). The radius <span>((l_{text {s}}))</span> of expanded ionic sphere for finite size ions: <span>(l_{text {s}}= l_{text {D}}(1+ ({overline{r}}_{text {H}} /l_{text {D}})^3))</span>. <span>(l_{text {s}})</span> circumvents the limitations of the classical Debye screening length <span>((kappa ^{-1}))</span> in concentrated electrolytes. This model leads to a power law dependence of <span>(Lambda)</span>, <i>D</i> and <span>(eta _{text {r}}^*)</span> on <span>(l_{text {s}})</span>. The extent of the hardness of the ionic atmosphere is characterized by an exponent <span>(gamma)</span>, which is characteristic of an electrolyte solution and lies between 0.2–0.8. The expansion of the ionic sphere increases with concentration causing enhancement of the effective size of ions, resulting in the reduction in diffusion coefficient and molar conductivity. The model captures the experimental molar conductivity data for the fifteen salts in the aqueous medium.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142410089","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, characterization, molecular docking, antimicrobial and antifungal studies of some novel fused-ring heterocyclic compounds","authors":"Mohammadishfak Sikandar Vahora,&nbsp;Jeena Jyoti Boruah,&nbsp;Jaydeep Lalpara,&nbsp;Siva Prasad Das","doi":"10.1007/s12039-024-02304-3","DOIUrl":"10.1007/s12039-024-02304-3","url":null,"abstract":"<div><p>1,2,3-Triazole, 1,3-imidazole, and 1,3-thiazole are a class of organic heterocyclic compounds with notable applications in a diverse range of biological and pharmacological activities. Herein, we report the synthesis of molecules having these three moieties together. Each of the fused molecule was characterized with elemental analysis, melting point determination, FTIR, NMR, and mass spectrometry. The final fused molecules were screened for <i>in vitro</i> biological activities against a wide spectrum of microorganisms, such as gram-positive bacteria (<i>E. coli, P. aeruginosa, S. aureus, S. phogenes</i>), gram-negative bacteria (S<i>. typhi, V. cholerae, B. subtilis, C. tetani</i>), as well as fungus (<i>C. albicans, A. niger, and A. Clavatus</i>). Each of the compounds showed moderate to good activity which is comparable to commercially available drugs. Further, the molecular docking study on the crystal structure of the 43K ATPase domain of Thermus thermophilus gyrase B (PDB:1KIJ) and on crystal structure of penicillin-binding protein 4 from Staphylococcus aureus COL (PDB:3HUN) revealed strong binding affinities by the synthesized compounds. The ADME study also showed the drug likeliness of the compounds.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142409830","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}