Journal of Saudi Chemical Society最新文献

{"title":"A clean metallurgical process for vanadium precipitation from vanadium-rich solutions","authors":"Jun Wang ,&nbsp;Chang Wei ,&nbsp;Xingbin Li ,&nbsp;Minting Li ,&nbsp;Zhigan Deng ,&nbsp;Haoyu Li ,&nbsp;Dandan Chen ,&nbsp;Xuejun Zhu","doi":"10.1016/j.jscs.2024.101901","DOIUrl":"10.1016/j.jscs.2024.101901","url":null,"abstract":"<div><p>Ammonium salt vanadium precipitation process has excellent performance in industrial production, but its shortcomings such as high cost and environmental impact are not conducive to sustainable development. In this paper, ethylenediamine was selected as the precipitant, and vanadate was precipitated from acidic simulated vanadium-rich solutions by the ammonium salt precipitation process. The high purity V₂O₅ product was obtained after calcination. Under optimal conditions, the precipitation rate of vanadium reached 94.8 %, and the purity of vanadium was as high as 99.1 %. The vanadium precipitation product was hexamethyl ammonium, and the vanadium product was V₂O₅. It can be derived by the differential method that the reaction order was n = 2.4, the reaction rate equation was <span><math><mrow><msubsup><mi>C</mi><mi>V</mi><mrow><mo>-</mo><mn>1.4</mn></mrow></msubsup><mo>=</mo><mi>k</mi><mi>t</mi><mo>+</mo><mi>a</mi></mrow></math></span>, and the apparent activation energy was 27.8097 kJ/mol, which can be classified as the diffusion-controlled reaction. This innovative process enables a savings of 5050 yuan per ton of V₂O₅. On this basis, a complete V₂O₅ production process with zero waste discharge was designed.</p></div>","PeriodicalId":16974,"journal":{"name":"Journal of Saudi Chemical Society","volume":"28 4","pages":"Article 101901"},"PeriodicalIF":5.8,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S1319610324000966/pdfft?md5=2d6d6cc3d6268f6bc1f647f0382aeb4d&pid=1-s2.0-S1319610324000966-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141622274","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Biological window excited up-conversion persistent luminescence nanoparticles for bioimaging and photodynamic therapy","authors":"Lin Liu ,&nbsp;Kaiyan Huang ,&nbsp;Xianggui Yin ,&nbsp;Jinyuan Wang ,&nbsp;Yan Gao ,&nbsp;Junpeng Shi ,&nbsp;Fangrong Zhang ,&nbsp;Xia Sun ,&nbsp;Chaohui Zheng","doi":"10.1016/j.jscs.2024.101893","DOIUrl":"https://doi.org/10.1016/j.jscs.2024.101893","url":null,"abstract":"<div><p>Near-infrared (NIR) persistent luminescence nanoparticles (PLNPs) have inherent advantages for high-sensitivity bioimaging due to the separation of excitation and emission light. However, the single-wavelength emission of NIR PLNPs for bioimaging limits their use in photodynamic therapy (PDT). Herein, a biological window excited up-conversion (UC) PLNPs, Zn₃Ga₂SnO₈:Cr³⁺,Yb³⁺,Ho³⁺ (ZGS), was reported for bioimaging and PDT. ZGS exhibits NIR persistent luminescence (PersL) after red LED excitation and visible UCL under 980 nm excitation. The NIR PersL is designed for <em>in vivo</em> bioimaging; the visible UCL is used to activate photosensitizer (PS) to generate reactive oxygen species (ROS) for PDT. The dual-functional ZGS with UCL and PersL provides an effective method for bioimaging and PDT, which is expected to further promote the application of PLNPs in the integration of efficient diagnosis and treatment.</p></div>","PeriodicalId":16974,"journal":{"name":"Journal of Saudi Chemical Society","volume":"28 4","pages":"Article 101893"},"PeriodicalIF":5.6,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S1319610324000887/pdfft?md5=584b2b7872add20d355c0b9e8ca7110a&pid=1-s2.0-S1319610324000887-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141239588","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Molecular modeling and cytotoxic activity of newly synthesized benzothiazole-thiazole conjugates","authors":"Wael M. Alamoudi","doi":"10.1016/j.jscs.2024.101897","DOIUrl":"https://doi.org/10.1016/j.jscs.2024.101897","url":null,"abstract":"<div><p>In the dynamic area of drug development, researchers have been urged to uncover and test novel compounds with better effectiveness and fewer side effects in order to find more effective cancer treatments. In this comprehensive study, the synthesis and anticancer efficacy of new benzothiazole-thiazole have been displayed. Initially, a series of benzothiazole-thiazole conjugates <strong>5a-c</strong>, <strong>7a-b</strong>, and <strong>8</strong> were carefully designed and synthesized from the versatile 6-acetyl-2-phenylsulfonamidobenzothiazole (<strong>2</strong>), following the guidelines of rational design principles. The DFT/B3LYP approach showed that the synthesized hybrids had a non-planar configuration, where the benzene-sulfonamide group was oriented almost perpendicularly. The tested derivatives exhibited close HOMO-LUMO energies leading to small energy gaps (ΔE_H-L = 1.54–2.97 eV). Additionally, the inhibitory effects of the newly synthesized conjugates were tested on four cancer cell lines, including HepG2, HCT-116, MCF-7, and WI38. Conjugates <strong>5a</strong> and <strong>8</strong> had strong inhibitory effects on the HCT-116 and MCF-7 cell lines. Additionally, the synthesized conjugates showed inhibitory action against CAIX and CAXII, where conjugate <strong>8</strong> also effectively inhibited both isoforms, as well as, conjugate <strong>5a</strong>. Molecular docking analysis was performed to study the binding affinities and interactions of the newly synthesized benzothiazole-thiazole conjugates with the target PDB: 5fl4 protein. Moreover, the ADME outlines of the inspected conjugates were displayed, and conjugates <strong>2</strong> and <strong>6</strong> showed suitable characteristics for GI absorption and minor violations of Lipinski’s rules; thus, they are promising lead compounds.</p></div>","PeriodicalId":16974,"journal":{"name":"Journal of Saudi Chemical Society","volume":"28 4","pages":"Article 101897"},"PeriodicalIF":5.8,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S1319610324000929/pdfft?md5=0e8fe7b54c67a3c80a277aecb107cbb1&pid=1-s2.0-S1319610324000929-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141487553","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Mg/Fe-LDH: An efficient promoter for the synthesis of tetrahydrospiro[pyrazole-4,5′-pyrazolo[3,4-b]pyridine] derivatives","authors":"Achraf Hibot ,&nbsp;Hicham Fadili ,&nbsp;Abderrafia Hafid ,&nbsp;Jacques Lebreton ,&nbsp;Maria Dolors Pujol ,&nbsp;Mostafa Khouili","doi":"10.1016/j.jscs.2024.101895","DOIUrl":"10.1016/j.jscs.2024.101895","url":null,"abstract":"<div><p>The synthesis of tetrahydrospiro[pyrazole-4,5′-pyrazolo[3,4-<em>b</em>]pyridine] derivatives using <strong>Mg/Fe-LDH</strong> as a heterogeneous catalyst was reported. This methodology used for the condensation of pyrazolones with aldehydes in a basic medium and with the presence of the Mg/Fe-LDH catalyst presents many benefits, such as the fact of using a reusable and low-cost catalyst, environmentally friendly conditions, short reaction times and excellent yields. It has been verified and confirmed that the catalyst is relatively stable and allows its reuse without additional treatment. Condensation has been carried out with different aldehydes and <em>bis</em>-pyrazolone derivatives have been obtained with yields ranging from 71 to 91% of purified product. The stereo impedance of the adduct formed prevents subsequent condensation.</p></div>","PeriodicalId":16974,"journal":{"name":"Journal of Saudi Chemical Society","volume":"28 4","pages":"Article 101895"},"PeriodicalIF":5.8,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S1319610324000905/pdfft?md5=85be7e87ceafebc381cfe85bea0b41af&pid=1-s2.0-S1319610324000905-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141396891","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Preparation of nanosheet g-C3N4 coupled with Polycalix [4] resorcinarene: Survey characterization and photocatalytic activity for the degradation of 4-Nitrophenol","authors":"Asiyeh Sheikhzadeh Takabi ,&nbsp;Arash Mouradzadegun","doi":"10.1016/j.jscs.2024.101882","DOIUrl":"10.1016/j.jscs.2024.101882","url":null,"abstract":"<div><p>Here, we have synthesized Polycalix[4]resorcinarene (PC4RA) covalently coupled with carbon-modified porous graphitic carbon nitride (g-C₃N₄). The nanocomposites were characterized by (FTIR), (XRD), (SEM), Transmission (TEM), and DRS–UV–Vis spectroscopic methods. Photocatalytic activities of the PC4RA/g-C₃N₄ nanocomposites with different ratios of g-C₃N₄ were evaluated for degradation of 4-Nitrophenol under visible light irradiation under light irradiation of λ ≥ 320 nm. Three parameters were applied including the initial concentration of 4-nitrophenol, the amount of photocatalyst, and irradiation time. and the results of the photocatalytic performance suggest that the catalytic activity is strongly influenced by the presence of the g-C₃N₄ content. Especially the nanocomposite’s photocatalytic efficiency was the highest (98.32 % after 120 min) when the ratio of g-C₃N₄ was (1/2). However, an increase of the photocatalytic activities was related to the interfacial transfer of photogenerated electrons and holes, leading to the effective charge separation. The durability and stability of the nanocomposites have been examined and can endure the experimental conditions even after eight successive cycles. This approach opens up an avenue for the fabrication of graphitic carbon nitrite-based metal-free heterogeneous nanocomposites with high catalytic performance.</p></div>","PeriodicalId":16974,"journal":{"name":"Journal of Saudi Chemical Society","volume":"28 4","pages":"Article 101882"},"PeriodicalIF":5.6,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S1319610324000772/pdfft?md5=d0ae234ac7b3760ebe6e8775cd9a24a5&pid=1-s2.0-S1319610324000772-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141134541","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Design, synthesis, and structure–activity relationship of 2-chloro-3-formylquinoline containing hybrids as powerful antibacterial agents","authors":"Hana M. Abumelha ,&nbsp;Alaa M. Alqahtani ,&nbsp;Haifa Alharbi ,&nbsp;Adel I. Alalawy ,&nbsp;Roba M.S. Attar ,&nbsp;Matokah M. Abualnaja ,&nbsp;Fawaz A. saad ,&nbsp;Nashwa M. El-Metwaly","doi":"10.1016/j.jscs.2024.101884","DOIUrl":"10.1016/j.jscs.2024.101884","url":null,"abstract":"<div><p>This work aims to evaluate the antimicrobial activity of some new quinoline derivatives linked to pyrazole derivatives. The target compounds pyrazolylvinylquinoline <strong>11a-g</strong> and <strong>12a-g</strong> were achieved by the reaction of 2-chloro-6-nitro-3-quinolinecarboxaldehyde <strong>(4)</strong> with bromotriphenylphosphonylmethylpyrazole derivatives <strong>9a,b</strong> to give the new quinoline derivatives <strong>10a,b</strong> which in turn reacted with different aryl amines to afford <strong>11a-g</strong> and <strong>12a-g</strong>. Pyrazole derivatives <strong>9a,b</strong> were obtained by the reaction of hydroxymethylpyrazole derivatives <strong>8a,b</strong> with triphenylphosphine hydrobromide. Antimicrobial evaluation of the newly synthesized compounds showed that most of the new compounds appeared active toward Gram-positive bacteria more than Gram-negative bacteria. The biological evaluation of compounds <strong>12d-g</strong> displayed the highest antimicrobial activity against the tested microorganism strains. Additionally, compounds <strong>12d</strong> and <strong>12f</strong> showed excellent activity against <em>P. aeruginosa</em> (MIC₅₀ 0.019 mg/mL), while compounds <strong>11d</strong>, <strong>11f</strong>, <strong>12e</strong>, and <strong>12g</strong> displayed good activity against the same microorganism (MIC₅₀ 0.07 mg/mL). On the other hand, most of the new compounds have moderate activity against <em>E. coli</em>. Compounds <strong>12d</strong> and <strong>12f</strong> showed excellent activity versus <em>C. albicans in vitro</em> antifungal activity (MIC₅₀ 0.15 mg/mL) comparing to or slightly lower than that of Fluconazole. Using molecular docking simulations, we evaluated the binding affinities and interactions of four chosen derivatives <strong>12d</strong>-<strong>g</strong> with a target PDB code 3WT0 protein.</p></div>","PeriodicalId":16974,"journal":{"name":"Journal of Saudi Chemical Society","volume":"28 4","pages":"Article 101884"},"PeriodicalIF":5.6,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S1319610324000796/pdfft?md5=7cf066baf316f9f9132778a034ecfaa3&pid=1-s2.0-S1319610324000796-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141189215","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Aluminium-based MOF CAU-1 facilitates effective removal of florfenicol via hydrogen bonding","authors":"Zhengjie Li ,&nbsp;Miao Liu ,&nbsp;Chunxia Fang ,&nbsp;Huanshu Zhang ,&nbsp;Tianyi Liu ,&nbsp;Yixian Liu ,&nbsp;Heli Tian ,&nbsp;Jilong Han ,&nbsp;Zhikun Zhang","doi":"10.1016/j.jscs.2024.101879","DOIUrl":"10.1016/j.jscs.2024.101879","url":null,"abstract":"<div><p>The widespread use and subsequent accumulation of florfenicol (FFC), a common antibiotic, through the food chain poses significant risks to aquatic ecosystems and human health, necessitating effective strategies for its removal from water bodies. To solve the challenge, herein, we developed a novel aluminum-based metal–organic framework CAU-1, engineered for the efficient adsorption of FFC. CAU-1 contains the plentiful –NH₂ and μ-OH groups with the positively charged on the surface. In the adsorption process, CAU-1 perform hydrogen bonding interactions with FFC’s functional groups (−F, –OH, −Cl, –NH–, and −SO₂–). Furthermore, the positively charged surface of CAU-1 enhances FFC adsorption via electrostatic attraction together. FFC adsorption equilibrium on CAU-1 is attained within 180 min with a monolayer adsorption capacity of 386 mg/g at 303 K, surpassing most of the reported adsorbents. The exothermic FFC adsorption process on CAU-1 remains largely unaffected by coexisting ions. Additionally, CAU-1 can be efficiently regenerated using a mixed solution of 0.1 M HCl and ethanol–water as an eluent. This work highlights CAU-1’s potential as an effective adsorbent for FFC removal, emphasizing the importance of tuning or designing surface functional groups on adsorbents to boost their adsorption capabilities.</p></div>","PeriodicalId":16974,"journal":{"name":"Journal of Saudi Chemical Society","volume":"28 4","pages":"Article 101879"},"PeriodicalIF":5.6,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S1319610324000747/pdfft?md5=d3a523ebf646df34a52b10b4347f1c39&pid=1-s2.0-S1319610324000747-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141145260","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Tuning the photovoltaic potential of thiazole based materials via incorporation of selenophene and electron acceptors rings at peripheral positions: A DFT approach","authors":"Muhammad Khalid ,&nbsp;Sadia Jamal ,&nbsp;Ataualpa Albert Carmo Braga ,&nbsp;Muhammad Haroon ,&nbsp;Rajeh Alotaibi ,&nbsp;Ke Chen","doi":"10.1016/j.jscs.2024.101903","DOIUrl":"https://doi.org/10.1016/j.jscs.2024.101903","url":null,"abstract":"<div><p>The non-fullerene acceptor (NFA) chromophores have sparked scientific and economic interest, due to their rapid advancements in power conversion efficiencies. Therefore, a series of new chlorothiazole based compounds <strong>(STM1-STM6)</strong> with A1–π–A2–π–A1 configuration was designed using reference chromophore <strong>(STMR)</strong>. Structural modifications were made <em>via</em> incorporating selenophene and extended acceptor units, to enhance photovoltaic response in the designed materials. Density functional theory/time dependent-density functional theory (DFT/TD-DFT) calculations were executed at M06/6-311G (d,p) level to investigate key electronic and photovoltaic properties of <strong>STM1-STM6</strong>. So, various analyses such as UV–Visible, frontier molecular orbitals (FMOs), transition density matrix (TDM), density of states (DOS), open circuit voltage (<em>V_oc</em>) and binding energy (<em>E_b</em>) were conducted to comprehend the photovoltaic properties. The designing in structural aspects with terminal acceptors and π-linker induced a reduction in energy gaps (<em>ΔE</em> = 2.078–2.237 <em>eV</em>) with an enhancement in the bathochromic shift (<em>λ</em>_max = 744.650–798.250 <em>nm</em> in chloroform) than reference compound. A higher exciton dissociation rate was observed in all the compounds due to lower binding energy values (<em>E_b</em> = 0.525–0.572 <em>eV</em>). Additionally, TDM and DOS findings further endorsed the effective charge delocalization from HOMO to LUMO. Among all the examined compounds, <strong>STM3</strong> exhibited the smallest band gap (2.078 <em>eV</em>), highest absorption maxima (798.250 <em>nm</em>), and the lowest exciton binding energy (0.525 <em>eV</em>), indicating significant electronic properties. Moreover, <em>V_oc</em> analysis was conducted with respect to HOMO_PBDBT-LUMO_acceptor for all the designed chromophores; consequently, <strong>STM2</strong> demonstrated a substantial <em>V_oc</em> value of 1.647 <em>V</em>. Similarly, electron hole analysis was also conducted and significant electron and hole density was observed in all the investigated compounds, especially in <strong>STM2</strong>. The entitled compounds with photovoltaic potential would be considered as promising materials for the development of solar energy devices.</p></div>","PeriodicalId":16974,"journal":{"name":"Journal of Saudi Chemical Society","volume":"28 4","pages":"Article 101903"},"PeriodicalIF":5.8,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S131961032400098X/pdfft?md5=0518d285a19408dff387af4b3cdd27fd&pid=1-s2.0-S131961032400098X-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141593098","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Antimicrobial Nanoemulsion: A futuristic approach in antibacterial drug delivery system","authors":"Shabaaz Begum JP ,&nbsp;Prashant Sahu ,&nbsp;Reetesh Vinode ,&nbsp;Anshul Patel ,&nbsp;Mohammad N. Alomary ,&nbsp;M. Yasmin Begum ,&nbsp;Yahya F. Jamous ,&nbsp;Ayesha Siddiqua ,&nbsp;Adel Al Fatease ,&nbsp;Mohammad Azam Ansari","doi":"10.1016/j.jscs.2024.101896","DOIUrl":"https://doi.org/10.1016/j.jscs.2024.101896","url":null,"abstract":"<div><p>Complex, kinetically stable emulsions with an average droplet size of 50–100 nm and a mean droplet diameter of 50–1000 nm is known as nanoemulsions. They are often referred to as tiny submicron, ultrafine, or finely dispersed emulsions; they have a tyndal effect and are transparent to the naked eye. Antimicrobial nanoemulsion is a type of o/w emulsion system that is stabilized by surfactants and alcohols that are used as co-surfactants. It is effective against a wide range of microorganisms, such as viruses (such as <em>herpes simplex</em> and HIV), fungi (such as <em>Candida</em> and dermatophytes), and bacteria (such as <em>Escherichia coli</em>, <em>Salmonella</em>, and <em>Staphylococcus aureus</em>). The nanoemulsion droplets were designed to fuse by electrostatic attraction and a thermodynamic mechanism with lipid-coated microorganisms. The active component and the trapped energy generated by the nanoemulsion break down the pathogen’s lipid membrane when a sufficient number of nanoparticles fuse with the pathogens, resulting in cell lysis and the eventual death of the invasion microorganisms. Because there is less surfactant in each droplet, the targeted bacteria become unstable without endangering the healthy cells, giving the nanoemulsions a safety margin. Nanoemulsion has many benefits, such as being clear, biocompatible, non-immunogenic, biodegradable, able to hold drugs, release them slowly and steadily, being nanometrically small, having a large surface area, being easy to make, and being thermodynamically stable.</p></div>","PeriodicalId":16974,"journal":{"name":"Journal of Saudi Chemical Society","volume":"28 4","pages":"Article 101896"},"PeriodicalIF":5.8,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S1319610324000917/pdfft?md5=bfe0623ad163063ccaafb5fa6f12d244&pid=1-s2.0-S1319610324000917-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141593097","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"In silico evaluation of cis-dihydroxy-indeno[1,2-d]imidazolones as inhibitors of glycogen synthase kinase-3: synthesis, molecular docking, physicochemical data, ADMET,MD simulation, and DFT calculations","authors":"Nahid Mahmoodi,&nbsp;Mohammad Bayat,&nbsp;Davood Gheidari,&nbsp;Zahra Sadeghian","doi":"10.1016/j.jscs.2024.101894","DOIUrl":"https://doi.org/10.1016/j.jscs.2024.101894","url":null,"abstract":"<div><p>A new series of <em>cis</em>-dihydroxy-indeno[1,2-<em>d</em>]imidazolone compounds with distinct structures were synthesized to investigate their potential as inhibitors of the Glycogen synthase kinase 3 (GSK-3). The synthesized compounds were thoroughly characterized using IR, Mass, ¹H, and ¹³C NMR, and in <em>silico</em> screening, including molecular docking, DFT studies using the B3LYP/6-31++G(d,p) basis set in the gas phase drug likeness scores, and molecular dynamic simulation studies, was performed to evaluate protein–ligand interactions and determine the stability of the top-ranked conformation. Our results suggested that compound 4 g, among these compounds, has the potential to be a novel GSK-3 inhibitor as an anticancer agent.</p></div>","PeriodicalId":16974,"journal":{"name":"Journal of Saudi Chemical Society","volume":"28 4","pages":"Article 101894"},"PeriodicalIF":5.8,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S1319610324000899/pdfft?md5=ba72807e31433580650e9e3f23c37f9d&pid=1-s2.0-S1319610324000899-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141438888","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}