Journal of Molecular Structure最新文献

{"title":"Preparation and scale inhibition mechanism of phosphorus-free carboxy-rich polymer scale inhibitors","authors":"Wenxin Chen ,&nbsp;Yu Zhang ,&nbsp;Yun Yan ,&nbsp;Senqiang Qin ,&nbsp;Jie Ma ,&nbsp;Jiaqing You ,&nbsp;Wei Zheng","doi":"10.1016/j.molstruc.2025.142408","DOIUrl":"10.1016/j.molstruc.2025.142408","url":null,"abstract":"<div><div>In this paper, itaconic acid, aconitic acid, and 4-acryloylmorpholine were selected as monomers for free radical polymerization to generate a phosphorus-free carboxy-rich polymeric scale inhibitor p(IA-ANA-ACMO). The use of FTIR, ¹H NMR and ¹³C NMR were used to characterize the structure of the synthesized polymer. The synthesis conditions were optimized using the static scale inhibition method. Phosphorus-free polycarboxylate polymer scale inhibitors with excellent scale inhibition properties against CaCO₃ and CaSO₄ were finally synthesized. In addition, the correlation between the molecular mass of the polymers and their scale inhibition performance under different initiator dosages was investigated by the GPC method. The results showed that when the monomer ratio n(IA): n(ANA): n(ACMO) = 1:1:0.5, the initiator dosage of ammonium persulfate was 7.5 %, the reaction temperature was 80 °C, and the reaction time was 2 h, the scale inhibition effect on CaCO₃ was 97.7 % and that on CaSO₄ was 98.1 % at the measured dose of 30 mg <span>l</span>^-1. At the same time, the dynamic scale inhibition experiment was carried out. The experiment showed that when the dosage of polymer scale inhibitor p(IA-ANA-ACMO) was 30 mg <span>l</span>^-1, the dynamic scale inhibition rate was 96.6 %. TGA, XRD, and SEM analyzed the thermal properties, crystal structures, and microscopic morphologies of the copolymers, and the scale inhibition mechanisms were investigated by conductivity analysis and molecular dynamics simulation.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142408"},"PeriodicalIF":4.0,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143848299","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effective removal of Cr(VI) from aqueous solutions by covalent organic framework modified with the hyper-crosslinked aniline polymer: Adsorption performance and mechanism","authors":"Shaopeng Zhang ,&nbsp;Jie Ding ,&nbsp;Dayong Tian ,&nbsp;Ruochen Lin ,&nbsp;Weiming Wu ,&nbsp;Chao Liu ,&nbsp;Jiaohui Xia ,&nbsp;Minghua Lu","doi":"10.1016/j.molstruc.2025.142410","DOIUrl":"10.1016/j.molstruc.2025.142410","url":null,"abstract":"<div><div>Due to their carcinogenicity and persistence, water pollution of heavy metals, particularly chromium (VI), presents a key environmental problem. The attractive properties of a covalent organic framework make it a promising adsorbent for removing pollutants from water. Nevertheless, the lack of diversity and number of functional groups and the insufficient stability of the covalent organic skeleton limit its potential for adsorptive removal of specific metal ions, such as hexavalent chromium Cr(VI). A series of COFs@HPAN composed of protonated hypercrosslinking aniline polymer (HPAN) and COFs were synthesized via Friedel-Crafts reaction of dimethoxymethane with aniline in the presence of COFs. The modification with COFs not only provides HPAN with a higher specific surface area and improves its dispersibility, but it can also result in COFs@HPAN surface rich in functional groups. The structure of COFs@HPAN is verified by different characterization methods, such as FTIR, XRD, SEM, BET, and so on. 1610 cm^-1 (-NH₂), 1657 cm^-1 (<em>C</em> = <em>N</em>), 3388 cm^-1 (N<img>H), and 2904 cm^-1 (-CH₂) confirms the successful introduction of HPAN at COFs@HPAN. The XRD pattern of COFs@HPAN shows excellent crystal structure with distinct characteristic peaks at 21.1o and 26.8°. The surface area, pore size, and pore volume of COFs@HPAN are 9.48 m²/g, 12.5 nm, and 0.04 cm³/g, respectively. SEM image shows COFs@HPAN contains numerous small pores, along with a high surface area and porosity, making it highly effective for Cr(VI) adsorption. The impact of time, initial pH, temperature, initial concentration, and ionic strength on Cr(VI) adsorption capacity was explored through batch tests. The adsorption is spontaneous and endothermic and follows Freundlich's isothermal adsorption and quasi-second-order model, suggesting chemisorption. At 318 K, the highest adsorption capacity of Cr(VI) was 412.26 mg/g. Additionally, COFs@HPAN has good anti-interference and reusability. Except for CO₃^2-, SO₄^2-, and PO₄^3-, the presence of coexisting anions did not significantly affect Cr(VI) adsorption, and the adsorption capacity remained well above 166 mg/g after 10 cycles. Electrostatic adsorption, chelation, and reduction are the predominant processes regulating Cr(VI) removal. XPS analysis demonstrated a nearly 77 % reduction of Cr(VI) to Cr(III) through electron transfer from the electron-donating functional groups such as -NH₂. The results show that COFs@HPAN have good Cr(VI) adsorption capacity and can be used for the treatment of Cr(VI) in acidic wastewater.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142410"},"PeriodicalIF":4.0,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143848399","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, biological activities, and crystal structure of 1,2,4-triazole-5-one-based benzenesulfonamides","authors":"Kemal Sancak ,&nbsp;Gülşah Gül Kılınç ,&nbsp;Filiz Durak ,&nbsp;Hanifi Özşanlı ,&nbsp;Ufuk Çoruh ,&nbsp;Burak Barut","doi":"10.1016/j.molstruc.2025.142414","DOIUrl":"10.1016/j.molstruc.2025.142414","url":null,"abstract":"<div><div>In this study, firstly the ring closed reaction of hydrazine carboxylates (2) with 3-(2 aminoethyl) benzene sulfonamide (1) in a thermally controlled reaction afforded 4-(2-(3-alkyl/alkylaryl/aryl-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl) ethyl) (3a-g) sulfonamide derivative 1,2,4-triazol-5-one compounds. The synthesized compounds were characterized using FT-IR, ¹H-NMR and ¹³C-NMR spectra. In the second step, inhibition studies of acetylcholinesterase, butyrylcholinesterase α-glycosidase and tyrosinase were performed to determine the inhibitory properties of the compounds. In antimicrobial tests against 13 different microorganisms, it was determined that the compounds were selectively effective against the <em>Bacillius Cereus</em> pathogen. Antioxidant activity tests were performed in the part of the study, moderate radical scavenging properties were determined in all compounds except 3a and 3g. XRD analysis was performed to determine the structural parameters of the single crystal (3d) and to reveal the crystallographic structure information.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142414"},"PeriodicalIF":4.0,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143876748","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis of pincer rare-earth metal chlorides bearing indol-2-yl motifs with nonsymmetrical hard and soft appendant side arms and their catalytic applications","authors":"Yao Tong,&nbsp;Chenghao Chu,&nbsp;Tianhao Li,&nbsp;Zeming Huang,&nbsp;Jiangsheng Huang,&nbsp;Fenhua Wang","doi":"10.1016/j.molstruc.2025.142404","DOIUrl":"10.1016/j.molstruc.2025.142404","url":null,"abstract":"<div><div>Two types of pincer rare-earth metal chlorides bearing indolyl backbone and appendant by hard and soft side arms of OP-, NP- chelated groups were synthesized by the metathesis reactions between corresponding lithium compounds (<strong>Li-L¹</strong> = [(1-(CH₃OCH₂CH₂)-3-(Ph₂PCH₂)C₈H₄N)]₂Li₂, <strong>Li-L²</strong> = [(1-(2-(CH₂)₄NCH₂CH₂)-3-(Ph₂PCH₂)C₈H₄N)]₂Li₂) and rare-earth chlorides RECl_3. NMR and X-ray diffraction analyses revealed that the chlorides (RE<strong>L</strong>₂Cl₂Li(THF)_n, <em>n</em> = 2 for <strong>2</strong>, <em>n</em> = 1 for <strong>3</strong>) are heteronuclear bimetal complexes with two ligands chelating the RE³⁺ ions and Cl^- bridging RE³⁺ and Li⁺. Complex <strong>2</strong> adopts a homoleptic <em>κ</em>³_OCP ligation mode with a coordination number of 8. While complex <strong>3</strong> possesses an uneven <em>κ</em>³_NCP/<em>κ</em>²_CP coordination mode, thus generating a seven-coordinate metal center. The catalytic activity of these complexes towards isoprene polymerization reveals that ionic radii and substituents on the ligands greatly affect their catalytic performances and stereoselectivity of the resulting polymers. Amongst, the gadolinium complexes cooperating with cocatalysts display the best catalytic performance among the surveyed catalytic systems.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142404"},"PeriodicalIF":4.0,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143842813","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synergistic broad-spectrum bioactivity of some multifunctional novel Anil metal chelates: Design, synthesise, nonlinear optical properties, and biomedical applications supported by DFT and molecular docking insights","authors":"Rawan AL-Faze ,&nbsp;Nadiyah Alahmadi ,&nbsp;Ibrahim Omar Barnawi ,&nbsp;Mona M.A. Alharas ,&nbsp;Hala M. Abo-Dief ,&nbsp;Samir A. Abdel-Latif ,&nbsp;Rafat M. El-Khatib ,&nbsp;Ahmed M. Abu-Dief","doi":"10.1016/j.molstruc.2025.142390","DOIUrl":"10.1016/j.molstruc.2025.142390","url":null,"abstract":"<div><div>Novel tetra-dentate BSAB imine ligand and its Fe(III), Cu(II), Zn(II), and Ru(III) chelates were synthesised. Elemental analysis (CHN), conductivity, electromagnetic susceptibility, spectroscopy (IR, nuclear magnetic resonance (masses spectrometer), ultraviolet-visible spectra studies, and theoretical investigations were employed to ascertain structural formulas of the ligand's and its synthesized chelates. The metal chelates of Fe(III), Cu(II), Zn(II), and Ru(III) showed an octahedral geometry with NNOO coordination mode of its BSAB ligand. Stoichiometry determination in solution using Job’s method reveals that 1:1 metal-to-ligand ratio in these formations. The complexes under investigation are stable throughout a broad pH range, usually around 4 and pH = 10, according to the pH profile. The B3LYP level, B3LYP/6-311G(d,p) level for the free ligand (BSAB), and B3LYP/6–311G(d,p)-LANL2DZ functional level for the solid chelates of Cu, Fe, Ru, and Zn were used in density functional theory (DFT) calculations. The results showed that the DFT calculations were consistent with the experimental ones. The study scrutinized the nonlinear optical characteristics of the synthesized materials to uncover and enhance their exceptional optical properties. The antimicrobial efficacy of these compounds was empirically validated through the implementation of the agar well diffusion technique, showcasing their potency. Moreover, hepatic cellular carcinoma cells, breast carcinoma cells, and colon cancer cells were used to test the in vitro anticancer properties of the BSAB ligand and its complexes. Considering the IC50 values, the order of effectiveness was fond as follows: BSAB &lt; BSABFe &lt; BSABZn &lt; BSABCu &lt; BSABRu, across the MCF-7 (breast cancer), Hep-G2 (hepatocellular carcinoma), and HCT-116 (colon cancer) cell lines. Additionally, the compounds' capacity to inhibit the radical DPPH was investigated. Furthermore, molecular landing models were run to ascertain whether the generated compounds were bound to the particular protein-bound locations.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142390"},"PeriodicalIF":4.0,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143869159","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigation of ultra-wide bandgap chloro‑perovskite materials for blue LED applications: Crystal structure, optical and DFT studies","authors":"Sahel Karoui,&nbsp;Slaheddine Kamoun","doi":"10.1016/j.molstruc.2025.142393","DOIUrl":"10.1016/j.molstruc.2025.142393","url":null,"abstract":"<div><div>A novel ultra-wide bandgap (UWBG) hybrid organic−inorganic perovskite (HOIP) compound, <span>l</span>-prolinium <span>l</span>-proline trichlorocadmate (II) {L-C₅H₉NO₂)(L-C₅H₁₀NO₂)CdCl₃}_n, has been synthesized and extensively characterized using various techniques including Single-crystal X-ray diffraction(SXRD), thermal analysis differential scanning calorimetry (DSC), thermal gravimetric analysis (TGA), spectroscopy methods (Infrared, Raman, Ultraviolet), and density functional theory (DFT). X-ray diffraction reveals that the CdCl₆polyhedra share faces through three coordinated chlorine atoms, forming infinite one-dimensional chains of [CdCl₃]_n running along the b-axis. The stability of this polymeric structure is maintained by 68.8 % of (N, O)–H···Cl(O) hydrogen bonds and 31.2 % of (C<img>H···(O, Cl)) Van der Waals interactions. According to the IUPAC-IUB Biochemical Nomenclature, the protonated (L–ProH⁺) cation adopts configuration type A, while the disordered (L–Pro^±) zwitterions exhibit two configurations, types A and B. This compound demonstrates semiconducting properties, emitting bright blue light upon 360 nm ultraviolet excitation, with a direct band gap of 4.362 eV. The CIE chromaticity coordinates for {(L–ProH⁺)(L–Pro^±)CdCl₃}_n are <em>x</em> = 0,2478 et <em>y</em> = 0,2734and it shows a color rendering index (CRI) of 89 and a low correlated color temperature (CCT) of 17,751 K. Electronic transitions between the valence band (VB) and the conduction band (CB) occur through chloride Cl(3p) anions, {(L–ProH⁺)(L–Pro^±) entities [H(1 s), C(2p), O(2p)]}, chloride Cl(4p) anions, and Cd (5 s) cations.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142393"},"PeriodicalIF":4.0,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143852114","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Antimicrobial activities of novel substituted spiropyrrolidine based heterocycles synthesized by multicomponent reaction against Bacillus subtilis and Pseudomonas aeruginosa","authors":"Adukamparai Rajukrishnan Suresh Babu ,&nbsp;Shital Rani ,&nbsp;Suraj Pratap Singh ,&nbsp;Alisha Khera ,&nbsp;Hema Kumari Alajangi ,&nbsp;Shamala Parandaman ,&nbsp;A.R. Naresh Raj ,&nbsp;Deivasigamani Gavaskar ,&nbsp;Janeka Gartia ,&nbsp;Ankur Pandey ,&nbsp;Vinod Kumar Yadav ,&nbsp;Gurpal Singh ,&nbsp;Ravi Pratap Barnwal","doi":"10.1016/j.molstruc.2025.142373","DOIUrl":"10.1016/j.molstruc.2025.142373","url":null,"abstract":"<div><div>The growing resistance of bacteria to antimicrobial agents has intensified the need for novel strategies to combat bacterial infections, particularly those associated with biofilm formation. Biofilms enhance bacterial resilience against hostile environments, immune responses, and antimicrobial treatments. The ability of biofilms to influence bacterial pathogenesis underscores the critical need for new antibacterial agents with anti-biofilm activity. This research aims to synthesize cost-effective, structurally diverse, chemical compounds with the biological significance of disrupting biofilm formation. Here, we report a facile sequential reaction for one-pot, four-component synthesis of spiropyrrolidine heterocycles with 1,3-dipolar cycloaddition of azomethine ylide. The multicomponent reaction (MCR) provides high yield and regioselectivity of the desired product, under mild reaction conditions. Preliminary screening for these novel compounds involves biofilm assays, which assess the developmental processes of biofilms, providing insights into the compounds' biological potential. Subsequent <em>in vitro</em> experiments assessed their antibacterial potential against <em>B. subtilis</em> and <em>P. aeruginosa</em> using the minimum inhibitory concentration (MIC) assay. A cell culture assay evaluated toxicity of these compounds in MDA-MB-231 cell lines. All these investigations cumulatively highlight the potential of these molecules as antibacterial agents for <em>B. subtilis</em> and <em>P. aeruginosa</em>.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142373"},"PeriodicalIF":4.0,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143838378","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Insight into the interaction of MnO2@Polyaniline composite with bovine serum albumin","authors":"Ayonbala Baral ,&nbsp;Anjana Gopinath ,&nbsp;Smrutirekha Swain ,&nbsp;Shaohua Ju ,&nbsp;Lakkoji Satish","doi":"10.1016/j.molstruc.2025.142395","DOIUrl":"10.1016/j.molstruc.2025.142395","url":null,"abstract":"<div><div>The interactions between nanomaterials (NMs) and proteins are pivotal in defining their bioreactivity and advancing crucial progress in nanosafety. Nanocomposites (NCs) have achieved notable progress in numerous applications; the lack of extensive research into their biomolecular interactions has limited their biological applicability. In this study, for the first time, we explored the molecular interactions of α-MnO₂/Polyaniline (α-MnO₂/PANI) NCs with serum albumin protein using spectroscopic techniques, including UV–Vis absorption, fluorescence, and circular dichroism. Fluorescence quenching analysis revealed that association constant and binding cooperativity depend on the percentage of PANI in the NCs. Notably, NCs with higher PANI content exhibited reduced interaction with the protein. Importantly, the structural integrity of the protein was preserved post-interaction, as confirmed by circular dichroism and enzymatic activity assays, which revealed only a slight reduction in activity. These findings underscore the potential of α-MnO₂/PANI NCs as biocompatible materials and provide a foundation for their tuning in biomedical applications.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142395"},"PeriodicalIF":4.0,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143842810","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, spectroscopic, theoretical and computational investigations of novel indole fused tris-heterocyclic compounds: as high portentous antimicrobial agents","authors":"Rajesh Bonagiri ,&nbsp;Ramesh Sabu Gani ,&nbsp;Basavarajaiah Suliphuldevarada Mathada ,&nbsp;Murigendra Basayya Hiremath ,&nbsp;Nivedita Rajashekhar Bashetti ,&nbsp;Vishnu Ashok Adole ,&nbsp;Shrinivas Dattatraya Joshi ,&nbsp;Govinda Anjanayya ,&nbsp;Shailendra Shivand Mangalawede","doi":"10.1016/j.molstruc.2025.142357","DOIUrl":"10.1016/j.molstruc.2025.142357","url":null,"abstract":"<div><h3>Background</h3><div>In the human microbiome, bacteria seem to be far more prevalent than viruses, <em>fungi,</em> and <em>protozoa</em>, and bacterial illnesses are also common. As a result, microbial resistance poses serious problems for public health. Since growing bacterial and fungal resistance to antimicrobial medicines poses a serious danger to global public health, the development of novel antimicrobial medications is both urgently needed and crucial.</div></div><div><h3>Materials and methods</h3><div>Through spectroscopic examination, new indole fused tris heterocyclic compounds including triazole, thiazole,pyrrole and oxadiazole were clarified. We evaluated the compounds' in vitro antibacterial and antifungal efficacy using the agar diffusion technique. After checking the pharmacokinetic features and ADME in silico predictions, the made compounds were put through molecular docking studies and DFT calculations.</div></div><div><h3>Results</h3><div>The compounds such as <strong>10 a,11,13,14,and 17</strong> displayed a significant antimicrobial activity against selected microbial pathogens. The docking study revealed that all the compounds have showed very good docking score against <em>Escherichia coli</em>.and compound <strong>10b</strong> and <strong>14</strong> showed reasonable binding modes in the active site of the enzyme.In silico predictions of ADME and pharmacokinetic parameters indicated that few compounds appear to possess high pharmacological activity, they demonstarte good absorption, permiability and oral bioavailability.</div></div><div><h3>Conclusions</h3><div>The antibacterial and antifungal activity of indole fused tris heterocyclic compounds, including <strong>10a, 13, 14,</strong> and <strong>17</strong>, demonstrated significant antimicrobial efficacy. Docking studies, ADME, and pharmacokinetic parameters further support the results. The results indicate that compounds 10a, 13, 14, and 17 represent a promising avenue for the development of new antimicrobial drugs.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142357"},"PeriodicalIF":4.0,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143852111","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigation of HPW/SBA-15/PAni nanocomposite as a new heterogeneous catalyst in the ultrasound-assisted oxidative desulfurization process: Experimental, Statistical analysis and optimization","authors":"Masoumeh Ezati,&nbsp;Mohammad Reza Khosravi-Nikou,&nbsp;Reza Mosayebi Behbahani","doi":"10.1016/j.molstruc.2025.142406","DOIUrl":"10.1016/j.molstruc.2025.142406","url":null,"abstract":"<div><div>A novel nanocomposite, HPW/SBA-15/PAni, was successfully synthesized based on SBA-15, phosphotungstic acid, and polyaniline (PANI) for ultrasound-assisted oxidative desulfurization (UAOD) applications. The samples were characterized by XRD, UV-DRS, FE-SEM, EDX-elemental mapping, TEM, FT-IR, TGA, and BET-BJH techniques. A system of model fuel including benzothiophene and dibenzothiophene in n-octane was studied. To extract the sulfones produced at the end of the oxidation reaction, acetonitrile was used. The effect of the three important operating factors, including reaction temperature ( °C), oxidant to sulfur molar ratio (mol./mol.), and catalyst/fuel (g/L), were examined using the design of the experiment carried out by the Box-Behnken method. Additionally, the response surface methodology (RSM) was used to optimize the operating conditions. Results showed that BT and DBT removal efficiency from model fuel in optimum conditions were 83 % and 92 %. The results showed that the sulfur oxidation kinetics followed the pseudo-first-order kinetic model. The HPW/SBA-15/PAni catalyst could be reused 5 times successfully without any significant decrease in its catalytic activity. Using these new nanocatalysts, a valuable insight to the design of other catalysts in water oxidation reactions was developed.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142406"},"PeriodicalIF":4.0,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143864838","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}