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Crystal structure of 3-methyl-2,6-diphenyl-1-(2-thiocyanatoacetyl)piperidin-4-one: A combined experimental and theoretical study

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2025-01-28 DOI: 10.1016/j.cdc.2025.101183

Karthiga A． R , Divyabharathi S , Reshwen Shalo R , Rajeswari K , Vidhyasagar T

The structure of 3-methyl-2,6-diphenyl-1-(2-thiocyanatoacetyl)piperidin-4-one (3) was elucidated through single-crystal X-ray diffraction, revealing a distorted boat conformation of the piperidine ring. Phenyl and methyl groups occupy equatorial positions, with another phenyl group positioned axially. Molecular packing is stabilized by C–H⋯N, C–H⋯O and C–H⋯π interactions. DFT optimization at the B3LYP/6–311++G(d, p) level showed excellent agreement with experimental geometry, validating the model. HOMO-LUMO analysis revealed the electronic properties, while Mulliken charge and MEP identified reactivity and binding sites. Hirshfeld surface analysis quantified intermolecular interactions, highlighting H⋯H contacts (41.8 %), with energy framework analysis emphasizing dispersion forces. Docking studies with 3ERT protein demonstrated favorable interactions, supporting its anticancer potential. ADME predictions confirmed a suitable pharmacokinetic profile, underscoring its drug development potential. This study integrates crystallographic, computational, and biological evaluations showcasing the structural and therapeutic significance of the compound.

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引用次数: 0

New 1,2,3-Benzotriazole-based thiourea analogues: Synthesis, alpha-glucosidase, urease activities and molecular docking study

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2025-01-28 DOI: 10.1016/j.cdc.2025.101185

Urooba Khan , Shawkat Hayat , Muhammad Nabi , Hayat Ullah , Ali Umar , Muhammad Saleem Khan , Fazal Rahim , Muhammad Azam Khan , Rashid Iqbal , Farzana Gul , Muhammed Perviaz

-Benzotriazole-based thiourea analogues (1–13) were synthesized, characterized through different techniques such as ¹H-NMR, ¹³C-NMR, and HREI-MS, and evaluated against alpha-glucosidase and urease enzymes. All synthesized analogues exhibited variable inhibitory potential, with IC₅₀ values ranging from 2.30 ± 0.10 to 19.40 ± 0.20 µM (against α-glucosidase) as compared to standard drug acarbose (IC₅₀ = 12.30 ± 1.10 µM) and 8.50 ± 0.30 to 27.60 ± 0.40 µM (against urease) as compared to standard drug thiourea (IC₅₀ = 19.20 ± 0.21 µM). In case of α-glucosidase, analogues 12 (IC₅₀ = 2.30 ± 0.10 µM) exhibited many times better activity than standard drug acarbose, while in case of urease, compounds 7 (IC₅₀ = 8.50 ± 0.30 µM) showed many times better activity than standard drug thiourea. Analogue 13 showed the least activity in both cases. We performed molecular docking studies to demonstrate the binding interaction of the most active scaffolds with the enzyme's active site. All compounds were verified for cytotoxicity against the 3T3 mouse fibroblast cell line and detected as non-toxic.

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引用次数: 0

Synthesis, crystal structure and evaluation of the cytotoxic, antimicrobial activity of some S- and N-derivatives of 5-phenyl-1,2,4-triazole-2,4-dihydro-3-thione

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2025-01-19 DOI: 10.1016/j.cdc.2025.101182

Abdukhakim Ziyaev , Sobirdjan Sasmakov , Rasul Okmanov , Utkir Makhmudov , Turdibek Toshmurodov , Мavluda Ziyaeva , Nigora Tosheva , Shakhnoz Azimova

In this work, we report the synthesis of several S- and N-derivatives of 5-phenyl-1,2,4-triazole-2,4-dihydro-3-thione (3–6). Methods for the preparation of these compounds were based on the alkylation and aminomethylation reactions of triazolethione (2). The target products were obtained in high (85–98%) yield. The structures of the synthesized compounds were confirmed by IR, ¹H and ¹³C NMR spectroscopy, mass spectrometry, and selective X-ray diffraction analysis. All compounds were tested in vitro against four human cancer cells (HeLa, HBL-100, HEp-2, CCRF-CEM), gram-positive (Staphylococcus aureus, Bacillus subtilis) and gram-negative bacteria (Escherichia coli, Pseudomonas aeruginosa), as well as the opportunistic fungus Candida albicans.

引用次数: 0

Theoretical and experimental research of the ability of quinolin-8-ol compound derivative to inhibit C-steel corrosion in a molar hydrochloric acid environment

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2025-01-07 DOI: 10.1016/j.cdc.2025.101181

N. Timoudan , A. Barrahi , L. Adlani , Abhinay Thakur , M. Rbaa , F. Benhiba , R. Hsissou , I. Warad , H. Zarrok , B. Lakhrissi , G. Kaichouh , F. Bentiss , A. Zarrouk

In this work, the effectiveness of 5-((2-(4-nitrophenyl)-4,5-diphenyl-1H-imidazol-1-yl)methyl)quinoline-8-ol (NDIQ) as a corrosion inhibitor for carbon- steel (C/steel) of 1.0 M hydrochloric acid was examined using electrochemical methods, scanning electron microscopy (SEM-EDS), and ultraviolet-visible spectrophotometry (UV–Vis). At a concentration of 1 × 10⁻³M and a T of 303 K, the highest corrosion inhibition efficiency of NDIQ reached 97.4 %. The results gathered through polarization curve analysis (PCA) showed that NDIQ acts as a mixed/type inhibitor. Additionally, the adsorption of molecules onto the C/steel surface was modeled using density functional theory, and molecular dynamics simulations (DFT-MD). Theoretical studies based on quantum chemistry and molecular dynamics simulations confirmed the remarkable adsorption of quinoline-8-ol on the metal sample.

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引用次数: 0

Preparation and application of sodium alginate-chitosan hydrogel polyelectrolyte complex adsorbent for treatment of oil spillage 海藻酸钠-壳聚糖水凝胶聚电解质复合吸附剂的制备及其在石油泄漏处理中的应用

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2024-12-01 DOI: 10.1016/j.cdc.2024.101174

Muhammad Baba Saje , Taofik Olatunde Uthman , Serdar Surgun

Crude oil extraction is often associated with spillage leading to environmental pollution. The present study investigates the application of sodium alginate chitosan hydrogel polyelectrolyte complex adsorbent in the treatment of crude oil-polluted water. Chitosan was mixed with sodium alginate in nine ratios (1:9 to 9:1), and examined based on pH and concentration of pollution, in relation to the proportion of hydrogel-polyelectrolyte adsorbent. The efficiency of the preparation was evaluated using batch adsorption isotherm. X-ray diffraction and scanning electron microscopy of the hydrogel were carried out to evaluate the impact of surface area on adsorption. The results obtained revealed that adsorption was significantly affected by pH, adsorbent ratio and crude oil concentration. Specifically, there was a decline in adsorption as pH increased. Higher ratio of chitosan to sodium alginate also resulted in less crude oil adsorption. Overall, the study revealed the adsorption potential of SACHPC adsorbent in remediating crude oil pollution.

原油开采经常与泄漏有关，导致环境污染。研究了海藻酸钠壳聚糖水凝胶聚电解质复合吸附剂在原油污染水处理中的应用。将壳聚糖与海藻酸钠按1:9 ~ 9:1的比例混合，考察了pH值和污染浓度与水凝胶-聚电解质吸附剂比例的关系。采用间歇吸附等温线法评价了制备的效率。对水凝胶进行了x射线衍射和扫描电镜分析，评价了表面积对吸附的影响。结果表明，pH、吸附剂比和原油浓度对吸附效果有显著影响。具体来说，随着pH值的增加，吸附量下降。壳聚糖与海藻酸钠的比例越高，对原油的吸附也越少。综上所述，本研究揭示了SACHPC吸附剂在原油污染修复中的吸附潜力。

引用次数: 0

Corrosion prevention capability of 1,2,3–triazole derivative on mild steel in an acidic medium: Experimental and theoretical approach 1,2,3 -三唑衍生物在酸性介质中对低碳钢的防腐性能：实验与理论探讨

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2024-12-01 DOI: 10.1016/j.cdc.2024.101172

N. Punitha , A. Parvathi Priya

The popularity of triazoles for metal corrosion inhibition has increased in recent years. These compounds form a protective film over the metal, which inhibits the interaction among the corrosive agent and metal. By blocking the sites where corrosion typically occurs, triazoles significantly extend the lifespan of metal structures. This makes them an effective and economical choice for various industrial applications. This study explores the ability of 4–nitro–1–octyl–5–phenyl–1H–1,2,3–triazole (NOPT) to inhibit corrosion. The structure of the investigated inhibitor was determined using Proton Nuclear Magnetic Resonance and Carbon–13 Nuclear Magnetic Resonance (¹H NMR and ¹³C NMR) spectroscopy, while its purity was confirmed using Thin Layer Chromatography (TLC). The anticorrosive properties of NOPT on mild steel (MS) samples immersed in 1.0 M HCl were investigated by electrochemical and chemical methods. The inhibitory performance of NOPT was evaluated using scanning electron microscopy (SEM), energy dispersive X–ray spectrometer (EDS) and an atomic force microscope (AFM). The inhibitor reaches its maximum inhibition efficiency of 88.78 % at 150 ppm when the temperature is 302 K. NOPT was found to regulate both cathodic and anodic reactions, and the Langmuir model followed the adsorption isotherm. Based on thermodynamic parameter values, it is suggested that triazoles molecules are physically adsorbed on MS surfaces. Density functional theory (DFT) of NOPT in gas and water phases aligns well with experimental findings. SEM and AFM images indicate that the MS sample immersed in an acidic solution with studied triazole derivative has a smoother surface compared to the acidic solution without the inhibitor. EDS findings confirmed the existence of NOPT molecules on the metal surface.

近年来，三唑类化合物在金属缓蚀方面的应用越来越广泛。这些化合物在金属表面形成一层保护膜，抑制了腐蚀剂和金属之间的相互作用。通过阻断通常发生腐蚀的部位，三唑显著延长了金属结构的使用寿命。这使得它们成为各种工业应用的有效和经济的选择。本研究探讨了4 -硝基- 1 -辛基- 5 -苯基- 1h - 1,2,3 -三唑（NOPT）的抗腐蚀能力。采用质子核磁共振和碳- 13核磁共振（1H NMR和13C NMR）谱分析了抑制剂的结构，并用薄层色谱（TLC）确定了抑制剂的纯度。采用电化学和化学方法研究了NOPT对低碳钢（MS）试样在1.0 M HCl溶液中的防腐性能。采用扫描电镜（SEM）、能谱仪（EDS）和原子力显微镜（AFM）对NOPT的抑菌性能进行了评价。当温度为302 K时，在150 ppm时，缓蚀剂的缓蚀效率最高，为88.78%。发现NOPT对阴极和阳极反应均有调节作用，Langmuir模型符合吸附等温线。热力学参数值表明，三唑类分子在质谱表面发生了物理吸附。气相和水相NOPT的密度泛函理论（DFT）与实验结果吻合良好。SEM和AFM图像表明，与不含抑制剂的酸性溶液相比，含有三唑衍生物的酸性溶液中的质谱样品表面更光滑。能谱分析结果证实了金属表面NOPT分子的存在。

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引用次数: 0

Fe3O4@SiO2@β-CD/Ce (IV) as a nano magnetic hybrid organic-inorganic catalyst

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2024-12-01 DOI: 10.1016/j.cdc.2024.101175

Azam Meydani, Mohammad Ali Amrollahi, Zahra Zaghaghi

In this research, Fe₃O₄@SiO₂@β-CD/Ce (IV) was prepared as a novel, stable and high surface area composite. The prepared composite has magnetic properties and is non-toxic. A variety of advanced techniques such as EDS, XRD, FT-IR, VSM, and FE-SEM were utilized to characterize its structure. The prepared composite was applied as a catalyst for the synthesis of 2-(4-nitrophenyl)-2,3-dihydroquinazolin-4(1H)-one, 2-(4-nitrophenyl) benzo[d]thiazole and 2-(4-chlorophenyl)-2,3-dihydro-1H-perimidine. Cheapness, avoidance of toxic solvents, high catalytic activity, environmental friendliness, easy recovery and the ability to be reused four times are the main advantages of this composite.

引用次数: 0

Corrosion resistance and inhibition behavior of AA6063 in acidic chloride medium: A study using amoxicillin and Griseofulvin AA6063 在酸性氯化物介质中的抗腐蚀性和抑制行为：使用阿莫西林和格列齐特的研究

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2024-11-16 DOI: 10.1016/j.cdc.2024.101173

Joshua O. Atiba , Ojo S.I. Fayomi

This study assesses the ability of Griseofulvin and Amoxicillin, two expired medicinal medications, to suppress corrosion on AA6063 aluminium alloy in a 1 M HCl environment. Aluminium alloys, such as AA6063, are prone to corrosion, especially when exposed to acidic environments and chloride ions. The electrochemical behaviour of AA6063 was evaluated at different temperatures (30 °C, 40 °C, 50 °C, and 60 °C) and concentrations (0.2 g, 0.4 g, and 0.6 g for Amoxicillin; 0.2 ml, 0.4 ml, and 0.6 ml for Griseofulvin) using potentiodynamic polarisation. The inhibitory mechanism was investigated using adsorption isotherms. The results show that both drugs successfully slow down the rate of corrosion, with griseofulvin working better at lower dosages. At higher temperatures, however, the efficacy of inhibition reduced, indicating a physisorption mechanism.

本研究评估了 Griseofulvin 和 Amoxicillin（两种过期药物）在 1 M HCl 环境中抑制 AA6063 铝合金腐蚀的能力。AA6063 等铝合金容易腐蚀，尤其是在暴露于酸性环境和氯离子时。在不同温度（30 °C、40 °C、50 °C、60 °C）和浓度（阿莫西林 0.2 克、0.4 克、0.6 克；鬼臼毒素 0.2 毫升、0.4 毫升、0.6 毫升）下，使用电位极化对 AA6063 的电化学行为进行了评估。利用吸附等温线研究了抑制机制。结果表明，这两种药物都能成功地减缓腐蚀速度，其中 Griseofulvin 在低剂量时效果更好。然而，在较高温度下，抑制效果降低，这表明存在物理吸附机制。

引用次数: 0

One-pot synthesis of multifunctional magnetic activated carbon from fallen saman leaves to activate persulfate for acid red 18 degradation 利用落叶合成多功能磁性活性炭，以活化过硫酸盐降解酸性红 18

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2024-10-29 DOI: 10.1016/j.cdc.2024.101170

Hung Minh Nguyen , Huy Quoc Do , Hau Bui Doan Tran , Huy Hoang Ngoc Nguyen , Thy Tan Tam Nguyen , Tuyet Thi Pham , Tuyet-Mai Tran-Thuy , Long Quang Nguyen , Dung Van Nguyen

Herein, magnetic activated carbon (MAC) was prepared via one-pot pyrolysis of FeCl₃- and ZnCl₂-loaded fallen saman leaves (FSLs). As a result, different metal-based nanoparticles (Fe(0), FeO, Fe₃O₄, and ZnO) were identified and evenly distributed within the activated carbon (AC) framework. MAC had a high S_BET of 479 m²/g, a large V_total of 0.30 cm³/g, and a M_S of 3.71 emu/g for magnetic separation. For application, 0.100 g/L MAC activated 2.00 mM persulfate (PS) at initial pH 3.0 to rapidly eliminate 96.5 ± 0.4 % of 50 ppm acid red 18 (AR18) within 60 min. Furthermore, quenching experiments indicated that the MAC+PS system might produce both reactive sulfate (SO₄^•−) and hydroxyl (•OH) radicals during AR18 treatment. Summarily, the findings highlighted the potential of multifunctional FSL-derived MAC due to its magnetic separability and effective PS activation ability towards AR18 degradation.

在这里，磁性活性炭（MAC）是通过一锅热解含FeCl3和ZnCl2的落叶松（FSLs）制备的。结果发现了不同的金属基纳米颗粒（Fe(0)、FeO、Fe3O4 和 ZnO），并均匀地分布在活性炭（AC）框架中。MAC 的 SBET 高达 479 m2/g，Vtotal 大至 0.30 cm3/g，磁分离 MS 为 3.71 emu/g。在应用中，0.100 g/L MAC 可激活初始 pH 值为 3.0 的 2.00 mM 过硫酸盐（PS），在 60 分钟内快速消除 96.5 ± 0.4 % 的 50 ppm 酸性红 18（AR18）。此外，淬灭实验表明，在处理 AR18 的过程中，MAC+PS 系统可能会产生活性硫酸根 (SO4--) 和羟基 (-OH) 自由基。总之，这些研究结果凸显了多功能 FSL 衍生 MAC 的潜力，因为它具有磁性分离性和有效的 PS 激活能力，可用于降解 AR18。

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Stereo selective total synthesis of (3R),(5R)-5‑hydroxy-de-O-methyllasiodiplodin (3R),(5R)-5-羟基-脱-O-甲基壳斗素的立体选择性全合成

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2024-10-28 DOI: 10.1016/j.cdc.2024.101169

Saikam Narendra , Paul Douglas Sanasi , Krishnakanth Reddy Leleti , Kiran Kumar Murahari

An efficient stereoselective total synthesis of (3R),(5R)-5‑hydroxy-de-O-methyllasiodiplodin has been accomplished starting from commercially available materials. The key steps involved in this synthesis are Grignard reaction, Yamaguchi esterification and RCM reaction.

从市场上可买到的材料开始，我们完成了 (3R)、(5R)-5-羟基-脱-O-甲基壳斗素的高效立体选择性全合成。该合成的关键步骤包括格氏反应、山口酯化和 RCM 反应。

引用次数: 0

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