首页 > 最新文献

Journal of the Indian Chemical Society最新文献

英文 中文
Improved DC electrical resistivity and magnetic properties of La3+ substituted Ni0·5Co0·5Fe2-xLaxO4 (0.00 ≤ x ≤ 0.20) spinel ferrite systems 改善 La3+ 取代 Ni0-5Co0-5Fe2-xLaxO4 (0.00 ≤ x ≤ 0.20) 尖晶石铁氧体体系的直流电阻率和磁性能
IF 3.2 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-12 DOI: 10.1016/j.jics.2024.101365

In this paper, the impact of La³⁺ substitution on the structural, DC resistivity, and magnetic characteristics of Ni0·5Co0·5Fe2-xLaxO4 (where x = 0.0, 0.02, 0.04, and 0.06) prepared using a solid-state approach is reported. XRD analysis shows a single-phase cubic spinel structure with the Fd-3m space group. The lattice constants were computed based on the ionic radii of the constituents and were found to increase rapidly with higher substitution ratios. Crystallite sizes, calculated using the Scherrer formula, ranged between 45.12 and 27.71 nm. SEM images show grains with a homogeneous distribution, exhibiting increased agglomeration as particle size increases with higher concentrations. The FTIR spectra reveal two absorption peaks indicative of the spinel structure. The negative temperature coefficient, obtained using the two-probe method, confirms that the samples are semiconducting materials. The data showed that as the concentration of La³+ increased, the DC electrical resistance of the ferrite system also increased. Magnetic measurements indicated that the addition of La³+ ions leads to a decrease in coercivity values.

本文报告了取代 La³⁺ 对采用固态方法制备的 Ni0-5Co0-5Fe2-xLaxO4(其中 x = 0.0、0.02、0.04 和 0.06)的结构、直流电阻率和磁特性的影响。XRD 分析表明该物质具有 Fd-3m 空间群的单相立方尖晶石结构。晶格常数是根据各成分的离子半径计算得出的,并发现随着取代率的提高,晶格常数也在迅速增加。根据舍勒公式计算得出的晶体尺寸介于 45.12 纳米和 27.71 纳米之间。扫描电子显微镜图像显示,晶粒分布均匀,随着浓度的增加,粒度增大,团聚现象也随之增加。傅立叶变换红外光谱显示出尖晶石结构的两个吸收峰。利用双探针法获得的负温度系数证实了样品是半导体材料。数据显示,随着 La³+ 浓度的增加,铁氧体系统的直流电阻也随之增加。磁性测量结果表明,加入 La³+ 离子会导致矫顽力值下降。
{"title":"Improved DC electrical resistivity and magnetic properties of La3+ substituted Ni0·5Co0·5Fe2-xLaxO4 (0.00 ≤ x ≤ 0.20) spinel ferrite systems","authors":"","doi":"10.1016/j.jics.2024.101365","DOIUrl":"10.1016/j.jics.2024.101365","url":null,"abstract":"<div><p>In this paper, the impact of La³⁺ substitution on the structural, DC resistivity, and magnetic characteristics of Ni<sub>0·5</sub>Co<sub>0·5</sub>Fe<sub>2-x</sub>La<sub>x</sub>O<sub>4</sub> (where x = 0.0, 0.02, 0.04, and 0.06) prepared using a solid-state approach is reported. XRD analysis shows a single-phase cubic spinel structure with the Fd-3m space group. The lattice constants were computed based on the ionic radii of the constituents and were found to increase rapidly with higher substitution ratios. Crystallite sizes, calculated using the Scherrer formula, ranged between 45.12 and 27.71 nm. SEM images show grains with a homogeneous distribution, exhibiting increased agglomeration as particle size increases with higher concentrations. The FTIR spectra reveal two absorption peaks indicative of the spinel structure. The negative temperature coefficient, obtained using the two-probe method, confirms that the samples are semiconducting materials. The data showed that as the concentration of La³<sup>+</sup> increased, the DC electrical resistance of the ferrite system also increased. Magnetic measurements indicated that the addition of La³<sup>+</sup> ions leads to a decrease in coercivity values.</p></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142241992","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}
引用次数: 0
Disintegration of lignocellulosic material through visible light SiO2/g-C3N4 photocatalyst for biogas generation 通过可见光 SiO2/g-C3N4 光催化剂分解木质纤维素材料以产生沼气
IF 3.2 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-11 DOI: 10.1016/j.jics.2024.101371

This study presents the synthesis of g-C3N4 and the fabrication of SiO2/g-C3N4 via the hydrothermal polycondensation method, serving as a highly efficient visible light activated photocatalyst for enhancing anaerobic digestion and biogas production from rice straw through pretreatment at various time intervals. The efficacy of the pretreatment was evaluated using a range of analytical techniques, including XRD, FTIR, FESEM, EDX, and UV–vis analysis. The results showcased a remarkable 81 % reduction in silica content compared to untreated rice straw, along with a significant 121 % increase in biogas production. The study demonstrate that the 7-h treatment duration facilitates the highest silica reduction and biogas yield. These findings underscore the immense potential of SiO2/g-C3N4 as a promising catalyst for rice straw pretreatment, thereby leading to enhanced biogas production during anaerobic digestion.

本研究介绍了通过水热缩聚法合成 g-C3N4 和制备 SiO2/g-C3N4,作为一种高效的可见光激活光催化剂,通过不同时间间隔的预处理,提高稻草的厌氧消化和沼气产量。采用一系列分析技术,包括 XRD、FTIR、FESEM、EDX 和 UV-vis 分析,对预处理的功效进行了评估。结果表明,与未经处理的稻草相比,硅含量明显减少了 81%,沼气产量也显著增加了 121%。研究结果表明,7 小时的处理持续时间有助于最大程度地减少二氧化硅含量和提高沼气产量。这些发现强调了 SiO2/g-C3N4 作为稻草预处理催化剂的巨大潜力,从而提高了厌氧消化过程中的沼气产量。
{"title":"Disintegration of lignocellulosic material through visible light SiO2/g-C3N4 photocatalyst for biogas generation","authors":"","doi":"10.1016/j.jics.2024.101371","DOIUrl":"10.1016/j.jics.2024.101371","url":null,"abstract":"<div><p>This study presents the synthesis of g-C3N4 and the fabrication of SiO<sub>2</sub>/g-C3N4 via the hydrothermal polycondensation method, serving as a highly efficient visible light activated photocatalyst for enhancing anaerobic digestion and biogas production from rice straw through pretreatment at various time intervals. The efficacy of the pretreatment was evaluated using a range of analytical techniques, including XRD, FTIR, FESEM, EDX, and UV–vis analysis. The results showcased a remarkable 81 % reduction in silica content compared to untreated rice straw, along with a significant 121 % increase in biogas production. The study demonstrate that the 7-h treatment duration facilitates the highest silica reduction and biogas yield. These findings underscore the immense potential of SiO<sub>2</sub>/g-C3N4 as a promising catalyst for rice straw pretreatment, thereby leading to enhanced biogas production during anaerobic digestion.</p></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142230618","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}
引用次数: 0
Impact of calcined temperatures on the crystalline parameters, morphological, energy band gap, electrochemical, antimicrobial, antioxidant, and hemolysis behavior of nanocrystalline tin oxide 煅烧温度对纳米氧化锡晶体参数、形态、能带隙、电化学、抗菌、抗氧化和溶血行为的影响
IF 3.2 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-11 DOI: 10.1016/j.jics.2024.101370

To construct a battery, the precipitation-synthesized SnO2 products at 450 °C and 650 °C were separately taken and mixed with graphite as the anode and PbO2,V2O5, and graphite materials as cathode materials to make the pellets and examine their open circuit voltage (OCV) values. The microstrain, lattice parameter, and crystallite size values of the above-mentioned tin oxide compounds were obtained through Rietveld refinement-MAUD fit analysis. The microstrain and lattice parameter values of tin oxide were significantly varied at a higher calcined temperature. Surface particle grain growth was increased with the increased calcined temperature from 450 to 650 °C as evidenced by FE-SEM study. Particle size distributions of SnO2 and polycrystalline behavior have been discussed with the aid of TEM analysis. From the UV–visible spectra, optical band gap (Eg) values reduced from 3.73 to 3.69 eV for the SnO2 products with an increase in calcined temperatures from 450 to 650 °C. The antimicrobial responses of the two different calcined SnO2 samples at 450 °C and 650 °C against two different bacterial pathogens (gram-positive-S. aureus and gram-negative-E.coli) were investigated. From the microbicidal assessment, a relatively higher diameter of the zone of inhibition (DZOI) of tin oxide at 650 °C samples was measured to be 19 ± 2 mm and 21 ± 2 mm for S. aureus and E. Coli than the DZOI of SnO2 at 450 °C samples (15 ± 1 mm for S. aureus and 18 ± 1 mm for E. coli. DPPH scavenging activity at 100 μg/ml shows that SnO₂ calcined at 450 °C achieves 68 ± 1 %, while SnO2 calcined at 650 °C exhibits a significantly higher activity of 86 ± 1 %. A slight increase in hemolysis was observed for SnO2 calcined at 650 °C, reaching 1.3 % at higher concentrations, but overall, hemolysis remained below 5 %, indicating high hemocompatibility.

为了构建电池,分别取 450 ℃ 和 650 ℃ 下沉淀合成的二氧化锡产物,与石墨混合作为阳极材料,与 PbO2、V2O5 和石墨材料混合作为阴极材料,制成颗粒并检测其开路电压(OCV)值。上述氧化锡化合物的微应变、晶格参数和晶粒尺寸值是通过里特维尔德细化-MAUD拟合分析得到的。煅烧温度越高,氧化锡的微应变和晶格参数值变化越明显。FE-SEM 研究表明,随着煅烧温度从 450 ℃ 到 650 ℃ 的升高,表面颗粒晶粒长大。借助 TEM 分析讨论了二氧化锡的粒度分布和多晶行为。从紫外-可见光谱来看,随着煅烧温度从 450 ℃升至 650 ℃,二氧化锡产品的光带隙(Eg)值从 3.73 eV 降至 3.69 eV。研究了在 450 ℃ 和 650 ℃ 下煅烧的两种不同 SnO2 样品对两种不同细菌病原体(革兰氏阳性的金黄色葡萄球菌和革兰氏阴性的大肠杆菌)的抗菌反应。从杀菌评估结果来看,650 ℃ 时氧化锡样品对金黄色葡萄球菌和大肠杆菌的抑菌区直径(DZOI)分别为 19 ± 2 mm 和 21 ± 2 mm,高于 450 ℃ 时二氧化锡样品的抑菌区直径(金黄色葡萄球菌为 15 ± 1 mm,大肠杆菌为 18 ± 1 mm)。100 μg/ml 的 DPPH 清除活性表明,450 °C 煅烧的 SnO₂ 达到了 68 ± 1%,而 650 °C 煅烧的 SnO2 则明显更高,达到了 86 ± 1%。在 650 °C 煅烧的二氧化锡的溶血率略有上升,浓度越高,溶血率越高,达到 1.3%,但总体而言,溶血率仍低于 5%,表明其具有很高的血液相容性。
{"title":"Impact of calcined temperatures on the crystalline parameters, morphological, energy band gap, electrochemical, antimicrobial, antioxidant, and hemolysis behavior of nanocrystalline tin oxide","authors":"","doi":"10.1016/j.jics.2024.101370","DOIUrl":"10.1016/j.jics.2024.101370","url":null,"abstract":"<div><p>To construct a battery, the precipitation-synthesized SnO<sub>2</sub> products at 450 °C and 650 °C were separately taken and mixed with graphite as the anode and PbO<sub>2</sub>,V<sub>2</sub>O<sub>5,</sub> and graphite materials as cathode materials to make the pellets and examine their open circuit voltage (OCV) values. The microstrain, lattice parameter, and crystallite size values of the above-mentioned tin oxide compounds were obtained through Rietveld refinement-MAUD fit analysis. The microstrain and lattice parameter values of tin oxide were significantly varied at a higher calcined temperature. Surface particle grain growth was increased with the increased calcined temperature from 450 to 650 °C as evidenced by FE-SEM study. Particle size distributions of SnO<sub>2</sub> and polycrystalline behavior have been discussed with the aid of TEM analysis. From the UV–visible spectra, optical band gap (E<sub>g</sub>) values reduced from 3.73 to 3.69 eV for the SnO<sub>2</sub> products with an increase in calcined temperatures from 450 to 650 °C. The antimicrobial responses of the two different calcined SnO<sub>2</sub> samples at 450 °C and 650 °C against two different bacterial pathogens (gram-positive-<em>S</em>. <em>aureus</em> and gram-negative-E.coli) were investigated. From the microbicidal assessment, a relatively higher diameter of the zone of inhibition (DZOI) of tin oxide at 650 °C samples was measured to be 19 ± 2 mm and 21 ± 2 mm for S. <em>aureus</em> and <em>E. Coli</em> than the DZOI of SnO<sub>2</sub> at 450 °C samples (15 ± 1 mm for <em>S. aureus</em> and 18 ± 1 mm for <em>E. coli</em>. DPPH scavenging activity at 100 μg/ml shows that SnO₂ calcined at 450 °C achieves 68 ± 1 %, while SnO<sub>2</sub> calcined at 650 °C exhibits a significantly higher activity of 86 ± 1 %. A slight increase in hemolysis was observed for SnO<sub>2</sub> calcined at 650 °C, reaching 1.3 % at higher concentrations, but overall, hemolysis remained below 5 %, indicating high hemocompatibility.</p></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142230619","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}
引用次数: 0
Comprehensive computational and pharmacokinetic investigation of an amide derivative (C34H34N8O4S2) as a potential drug candidate for tuberculosis: Unraveling structural analysis and reactivity descriptors 对一种酰胺衍生物(C34H34N8O4S2)作为结核病潜在候选药物的全面计算和药代动力学研究:揭示结构分析和反应性描述符
IF 3.2 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-11 DOI: 10.1016/j.jics.2024.101369

Despite the early success of tuberculosis combination therapies, which have high cure rates and low relapse rates, drug-resistant strains of Mycobacterium tuberculosis have continued to emerge in both high- and low-incidence regions. This has made the exploration of antitubercular compounds highly important; thus, the present study explored the antitubercular activities of amide derivatives (BTPs). This research utilized computational techniques, particularly DFT at the ωB97XD/6–311++g(2d,2p) level of theory, to explore various aspects of a chemical compound, including the nature of chemical bonds and intra/intermolecular bonding analysis. The antitubercular activities of the investigated compounds were assessed through pharmacokinetics and molecular docking studies. This study reported substantial findings, beginning with high energy gaps of 8.072 eV, 8.074 eV, 7.954 eV, and 8.0736 eV for ACE, DMSO, gas, and water, respectively, defining the stability of the investigated compound. Pharmacokinetic studies revealed that carcinogenicity, hepatotoxicity, cytotoxicity, mutagenicity, and immunogenicity were all predicted to be inactive, with probabilities of P = 0.57, P = 0.97, P = 0.78, P = 0.85, and P = 0.99, respectively. Furthermore, molecular docking studies revealed that the interaction of the compound with the EmbC receptor (PDB ID: 3PTY) resulted in a good binding affinity of −7.0 kcal/mol with six (6) hydrogen bonds, suggesting that it is a potential candidate antitubercular compound. Therefore, the amide derivatives studied herein are recommended for exploration, particularly in in vitro and in vivo analyses.

结核病综合疗法治愈率高、复发率低,尽管取得了早期的成功,但在高发病率和低发病率地区,结核分枝杆菌的耐药菌株仍在不断出现。因此,本研究探讨了酰胺衍生物(BTPs)的抗结核活性。本研究利用计算技术,特别是在ωB97XD/6-311++g(2d,2p)理论水平上的 DFT,来探索化合物的各个方面,包括化学键的性质和分子内/分子间成键分析。通过药代动力学和分子对接研究评估了所研究化合物的抗结核活性。这项研究报告了大量发现,首先是 ACE、DMSO、气体和水的高能隙分别为 8.072 eV、8.074 eV、7.954 eV 和 8.0736 eV,确定了所研究化合物的稳定性。药代动力学研究表明,预测的致癌性、肝毒性、细胞毒性、致突变性和免疫原性均为非活性,概率分别为 P = 0.57、P = 0.97、P = 0.78、P = 0.85 和 P = 0.99。此外,分子对接研究显示,该化合物与 EmbC 受体(PDB ID:3PTY)的相互作用产生了-7.0 kcal/mol 的良好结合亲和力,有六(6)个氢键,表明它是一种潜在的候选抗结核化合物。因此,建议对本文研究的酰胺衍生物进行探索,特别是在体外和体内分析中。
{"title":"Comprehensive computational and pharmacokinetic investigation of an amide derivative (C34H34N8O4S2) as a potential drug candidate for tuberculosis: Unraveling structural analysis and reactivity descriptors","authors":"","doi":"10.1016/j.jics.2024.101369","DOIUrl":"10.1016/j.jics.2024.101369","url":null,"abstract":"<div><p>Despite the early success of tuberculosis combination therapies, which have high cure rates and low relapse rates, drug-resistant strains of <em>Mycobacterium tuberculosis</em> have continued to emerge in both high- and low-incidence regions. This has made the exploration of antitubercular compounds highly important; thus, the present study explored the antitubercular activities of amide derivatives (BTPs). This research utilized computational techniques, particularly DFT at the ωB97XD/6–311++g(2d,2p) level of theory, to explore various aspects of a chemical compound, including the nature of chemical bonds and intra/intermolecular bonding analysis. The antitubercular activities of the investigated compounds were assessed through pharmacokinetics and molecular docking studies. This study reported substantial findings, beginning with high energy gaps of 8.072 eV, 8.074 eV, 7.954 eV, and 8.0736 eV for ACE, DMSO, gas, and water, respectively, defining the stability of the investigated compound. Pharmacokinetic studies revealed that carcinogenicity, hepatotoxicity, cytotoxicity, mutagenicity, and immunogenicity were all predicted to be inactive, with probabilities of P = 0.57, P = 0.97, P = 0.78, P = 0.85, and P = 0.99, respectively. Furthermore, molecular docking studies revealed that the interaction of the compound with the EmbC receptor (PDB ID: 3PTY) resulted in a good binding affinity of −7.0 kcal/mol with six (6) hydrogen bonds, suggesting that it is a potential candidate antitubercular compound. Therefore, the amide derivatives studied herein are recommended for exploration, particularly in in vitro and in vivo analyses.</p></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142232920","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}
引用次数: 0
Evaluating the biomedical potential of phytomediated silver doped zinc oxide nanoparticles derived from n-butanol fraction of Adiantum venustum D. Don 评估从 Adiantum venustum D. 正丁醇馏分中提取的植物银掺杂氧化锌纳米粒子的生物医学潜力唐
IF 3.2 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-10 DOI: 10.1016/j.jics.2024.101364

Cancer and bacterial antibiotic resistance are the first two pressing issues confronting the pharmaceutical industry today. With this in mind, the current goal of this research is to create eco-friendly, green synthesized nanostructures that have the potential to at least partially eliminate these issues. The research aims to synthesize ZnO (zinc oxide) and Ag-doped ZnO (silver doped zinc oxide) nanoparticles with two different concentrations (AgxZn1-xO) and variations in their biological potential. To the best of our knowledge, the n-butanol fraction of A. venustum is being used as a first attempt to synthesize Ag-doped ZnO nanoparticles that too with varying concentrations. The XRD (X-ray diffraction) technique endorses the materialization of wurtzite structure for zinc oxide (ZnO–B) and hexagonal wurtzite configuration for the silver-doped complexes (AgZnO–B1 and AgZnO–B2). The Scherrer formula was utilized to examine the average crystallite sizes of ZnO–B (29.21 nm), AgZnO–B1 (22.03 nm), and AgZnO–B2 (27.76 nm). Using transmission electron microscopy micrographs, the grain sizes of AgZnO–B1 (57.72 ± 1.84 nm), AgZnO–B2 (75.31 ± 2.03 nm), and ZnO–B (45.84 ± 0.57 nm) were measured. The XPS (X-ray Photoelectron Spectroscopy) revealed the Zn2+ and Ag + oxidation state of green synthesized nanoparticles. Additionally, the antioxidant, anti-inflammatory, antimicrobial and anticancer activities were assessed in relation to the n-butanol fraction of A. venustum and the synthesized nanomaterials. Of all the synthesized nanoparticles, AgZnO–B1 has proven to be a potent biomedical agent in all biological activities. AgZnO–B1 was found to have potential as an anti-inflammatory (IC50- EAA 33.63 ± 0.05 μg/mL; BSA 28.02 ± 0.80 μg/mL) and anticancer (IC50 85.27 μg/mL) agent in the study. Therefore, it should be underlined that nanoparticles have enormous biological efficacy and used in a range of therapeutic contexts.

癌症和细菌抗生素耐药性是当今制药业面临的两大紧迫问题。有鉴于此,本研究的当前目标是创造生态友好的绿色合成纳米结构,至少有可能部分消除这些问题。研究旨在合成两种不同浓度(AgxZn1-xO)的氧化锌(ZnO)和掺银氧化锌(ZnO)纳米粒子,并对其生物潜力进行研究。据我们所知,我们首次尝试用 A. venustum 的正丁醇馏分合成不同浓度的掺银氧化锌纳米粒子。X射线衍射(X-RD)技术表明,氧化锌(ZnO-B)呈菱形结构,掺银复合物(AgZnO-B1 和 AgZnO-B2)呈六方菱形结构。利用舍勒公式研究了 ZnO-B(29.21 nm)、AgZnO-B1(22.03 nm)和 AgZnO-B2(27.76 nm)的平均结晶尺寸。利用透射电子显微镜显微照片测量了 AgZnO-B1 (57.72 ± 1.84 nm)、AgZnO-B2 (75.31 ± 2.03 nm)和 ZnO-B (45.84 ± 0.57 nm)的晶粒尺寸。XPS (X 射线光电子能谱)显示了绿色合成纳米粒子的 Zn2+ 和 Ag + 氧化态。此外,还评估了鸦胆子正丁醇馏分和合成纳米材料的抗氧化、抗炎、抗菌和抗癌活性。在所有合成的纳米粒子中,AgZnO-B1 在所有生物活性方面都被证明是一种有效的生物药剂。研究发现,AgZnO-B1 具有抗炎(IC50- EAA 33.63 ± 0.05 μg/mL;BSA 28.02 ± 0.80 μg/mL)和抗癌(IC50 85.27 μg/mL)的潜力。因此,应该强调的是,纳米粒子具有巨大的生物功效,可用于一系列治疗领域。
{"title":"Evaluating the biomedical potential of phytomediated silver doped zinc oxide nanoparticles derived from n-butanol fraction of Adiantum venustum D. Don","authors":"","doi":"10.1016/j.jics.2024.101364","DOIUrl":"10.1016/j.jics.2024.101364","url":null,"abstract":"<div><p>Cancer and bacterial antibiotic resistance are the first two pressing issues confronting the pharmaceutical industry today. With this in mind, the current goal of this research is to create eco-friendly, green synthesized nanostructures that have the potential to at least partially eliminate these issues. The research aims to synthesize ZnO (zinc oxide) and Ag-doped ZnO (silver doped zinc oxide) nanoparticles with two different concentrations (Ag<sub>x</sub>Zn<sub>1-x</sub>O) and variations in their biological potential. To the best of our knowledge, the n-butanol fraction of <em>A. venustum</em> is being used as a first attempt to synthesize Ag-doped ZnO nanoparticles that too with varying concentrations. The XRD (X-ray diffraction) technique endorses the materialization of wurtzite structure for zinc oxide (ZnO–B) and hexagonal wurtzite configuration for the silver-doped complexes (AgZnO–B1 and AgZnO–B2). The Scherrer formula was utilized to examine the average crystallite sizes of ZnO–B (29.21 nm), AgZnO–B1 (22.03 nm), and AgZnO–B2 (27.76 nm). Using transmission electron microscopy micrographs, the grain sizes of AgZnO–B1 (57.72 ± 1.84 nm), AgZnO–B2 (75.31 ± 2.03 nm), and ZnO–B (45.84 ± 0.57 nm) were measured. The XPS (X-ray Photoelectron Spectroscopy) revealed the Zn<sup>2+</sup> and Ag <sup>+</sup> oxidation state of green synthesized nanoparticles. Additionally, the antioxidant, anti-inflammatory, antimicrobial and anticancer activities were assessed in relation to the n-butanol fraction of <em>A. venustum</em> and the synthesized nanomaterials. Of all the synthesized nanoparticles, AgZnO–B1 has proven to be a potent biomedical agent in all biological activities. AgZnO–B1 was found to have potential as an anti-inflammatory (IC<sub>50</sub>- EAA 33.63 ± 0.05 μg/mL; BSA 28.02 ± 0.80 μg/mL) and anticancer (IC<sub>50</sub> 85.27 μg/mL) agent in the study. Therefore, it should be underlined that nanoparticles have enormous biological efficacy and used in a range of therapeutic contexts.</p></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142172477","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}
引用次数: 0
DFT and molecular docking studies of 10-hydroxylstrictosamide from methanol leaves extract of Sarcocephallus latifolius (Smith, Bruce) 10-hydroxylstrictosamide from methanol leaves extract of Sarcocephallus latifolius (Smith, Bruce) 的 DFT 和分子对接研究
IF 3.2 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-06 DOI: 10.1016/j.jics.2024.101347

This work isolated 10-hydroxylstrictosamide from methanol leaves extract of Sarcocephallus latifolius and structurally elucidated with the aid of 1 and 2D-NMR, FTIR and ESI-MS techniques. The antioxidant potential of the compound against various radicals was investigated and substantiated through molecular docking study, quantum chemical predictions and DFT optimizations. Furthermore, the antioxidant mechanism was confirmed by vibrational analysis and frontier orbital calculations. The molecular docking studies of the isolated compound was compared with the standard antioxidants (BHT and DTT ligands) against the peroxiredoxin (prxs)-5 receptor, and the result revealed the high binding mode of 10-hydroxylstrictosamide. The results of theoretical data validated the experimental results. Calculated HOMO/LUMO gaps show low excitation energy for 10-hydroxystrictosamide and justified its excellent antioxidant potential. The results of the molecular docking study provided valuable insights to rationalize the action and predict the binding modes of 10-hydroxystrictosamide.

本研究从 Sarcocephallus latifolius 的甲醇叶提取物中分离出了 10-hydroxylstrictosamide,并借助 1 和 2D-NMR、FTIR 和 ESI-MS 技术阐明了其结构。通过分子对接研究、量子化学预测和 DFT 优化,研究并证实了该化合物对各种自由基的抗氧化潜力。此外,还通过振动分析和前沿轨道计算证实了其抗氧化机理。将分离出的化合物与标准抗氧化剂(BHT 和 DTT 配体)与过氧化还原酶(prxs)-5 受体进行了分子对接研究比较,结果表明 10-hydroxylstrictosamide 的结合模式较高。理论数据结果验证了实验结果。计算的 HOMO/LUMO 间隙显示 10-hydroxystrictosamide 的激发能较低,证明了其具有优异的抗氧化潜力。分子对接研究的结果为合理解释 10-hydroxystrictosamide 的作用和预测其结合模式提供了有价值的见解。
{"title":"DFT and molecular docking studies of 10-hydroxylstrictosamide from methanol leaves extract of Sarcocephallus latifolius (Smith, Bruce)","authors":"","doi":"10.1016/j.jics.2024.101347","DOIUrl":"10.1016/j.jics.2024.101347","url":null,"abstract":"<div><p>This work isolated 10-hydroxylstrictosamide from methanol leaves extract of <em>Sarcocephallus latifolius</em> and structurally elucidated with the aid of 1 and 2D-NMR, FTIR and ESI-MS techniques. The antioxidant potential of the compound against various radicals was investigated and substantiated through molecular docking study, quantum chemical predictions and DFT optimizations. Furthermore, the antioxidant mechanism was confirmed by vibrational analysis and frontier orbital calculations. The molecular docking studies of the isolated compound was compared with the standard antioxidants (BHT and DTT ligands) against the peroxiredoxin (prxs)-5 receptor, and the result revealed the high binding mode of 10-hydroxylstrictosamide. The results of theoretical data validated the experimental results. Calculated HOMO/LUMO gaps show low excitation energy for 10-hydroxystrictosamide and justified its excellent antioxidant potential. The results of the molecular docking study provided valuable insights to rationalize the action and predict the binding modes of 10-hydroxystrictosamide.</p></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142167296","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}
引用次数: 0
Thermodynamic and propulsive characterization of nitro-substituted quadricyclane 硝基取代四环烷的热力学和推进特性分析
IF 3.2 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-06 DOI: 10.1016/j.jics.2024.101359

This investigation delves into the potential of Octa-nitro Quadricyclane (ONQC), a nitro-substituted quadricyclane, as a next-generation energetic material. Employing a robust B3LYP-gCP-D3/6-31G(d) computational approach, the study evaluates key material properties of ONQC, including strain energy (700.2 kJ/mol), enthalpy of formation (668.6 kJ/mol), and density (2.08 g/cm³). These enhanced properties result in predicted increases of 124 % in detonation pressure and 49.5 % in detonation velocity compared to TNT, significantly surpassing the performance of conventional high-energy density materials. Additionally, ONQC's suitability as an energetic additive in bipropellant formulations was evaluated with NASA's Chemical Equilibrium with Applications (CEA) software. The primary focus was on bipropellant formulations employing kerosene-based fuels (RP-1, JP-10, JP-5, etc.) and liquid oxygen (LOX) as the oxidizer. Incorporating ONQC into propellant formulations provides substantial improvements in specific impulse and reduces oxidizer requirements. This makes ONQC a promising candidate for advancing propulsion technology.

本研究深入探讨了硝基取代四环烷--八硝基四环烷(ONQC)作为下一代高能材料的潜力。研究采用稳健的 B3LYP-gCP-D3/6-31G(d) 计算方法,评估了 ONQC 的关键材料特性,包括应变能(700.2 kJ/mol)、形成焓(668.6 kJ/mol)和密度(2.08 g/cm³)。与 TNT 相比,这些增强特性可使爆炸压力和爆炸速度分别提高 124% 和 49.5%,大大超过传统高能量密度材料的性能。此外,美国国家航空航天局(NASA)的化学平衡与应用(CEA)软件对 ONQC 作为双推进剂配方中的高能添加剂的适用性进行了评估。主要重点是采用煤油基燃料(RP-1、JP-10、JP-5 等)和液氧(LOX)作为氧化剂的双推进剂配方。在推进剂配方中加入 ONQC 可大幅提高比冲,减少对氧化剂的需求。因此,ONQC 有希望成为推进技术的候选材料。
{"title":"Thermodynamic and propulsive characterization of nitro-substituted quadricyclane","authors":"","doi":"10.1016/j.jics.2024.101359","DOIUrl":"10.1016/j.jics.2024.101359","url":null,"abstract":"<div><p>This investigation delves into the potential of Octa-nitro Quadricyclane (ONQC), a nitro-substituted quadricyclane, as a next-generation energetic material. Employing a robust B3LYP-gCP-D3/6-31G(d) computational approach, the study evaluates key material properties of ONQC, including strain energy (700.2 kJ/mol), enthalpy of formation (668.6 kJ/mol), and density (2.08 g/cm³). These enhanced properties result in predicted increases of 124 % in detonation pressure and 49.5 % in detonation velocity compared to TNT, significantly surpassing the performance of conventional high-energy density materials. Additionally, ONQC's suitability as an energetic additive in bipropellant formulations was evaluated with NASA's Chemical Equilibrium with Applications (CEA) software. The primary focus was on bipropellant formulations employing kerosene-based fuels (RP-1, JP-10, JP-5, etc.) and liquid oxygen (LOX) as the oxidizer. Incorporating ONQC into propellant formulations provides substantial improvements in specific impulse and reduces oxidizer requirements. This makes ONQC a promising candidate for advancing propulsion technology.</p></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0019452224002395/pdfft?md5=328b1bc53930ec90e795c1999a8438c9&pid=1-s2.0-S0019452224002395-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142164597","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Phytochemical profiles, bioactivities, and molecular docking and molecular dynamics approaches of endemic Campanula baskilensis Behçet (campanulaceae) 当地特有的金钟花(金钟花科)的植物化学成分、生物活性以及分子对接和分子动力学方法
IF 3.2 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-06 DOI: 10.1016/j.jics.2024.101358

Campanula species have phenolic derivatives with a broad biological potential. This study aimed to investigate the chemical contents, bioactivities, and prediction of the biological effect mechanism using the molecular docking study for C. baskilensis (CB) leaf (L), root (R), and stem (S) extracts.

CBL gave the highest phenolic contents as hesperidin at 7.56 mg/g extract. Total phenolic and flavonoid contents of CBS were determined as 3.12 ± 0.05 mg GAE/g and 1.11 ± 0.11 mg QE/g, respectively. CBS and CBL exhibited high DPPH scavenging, H2O2 scavenging, AChE, BChE, carbonic anhydrase, lipase, and tyrosinase inhibition effects and demonstrated potent antimicrobial activity. The strong phenolic components of CBS and CBL extracts contributed to their biological activities. According to the molecular docking results, a high inhibition effect was observed on the inhibition activities due to the presence of hesperidin, which is the highest main component of the extracts. Additionally, docking studies were performed on hesperidin for the first time. Dynamics study showed that the interaction between the hesperidin and BChE increased stability, producing a stable complex form within 100 ns. In conclusion, C. baskilensis extracts, especially hesperidin, may be promising potential sources for neurological diseases and complementary medicine.

金盏花属植物具有酚类衍生物,具有广泛的生物学潜力。本研究的目的是通过分子对接研究,探讨金钟罩(CB)叶(L)、根(R)和茎(S)提取物的化学成分、生物活性和生物作用机制预测。CBS 的总酚和类黄酮含量分别为 3.12 ± 0.05 mg GAE/g 和 1.11 ± 0.11 mg QE/g。CBS 和 CBL 具有很强的 DPPH 清除、H2O2 清除、AChE、BChE、碳酸酐酶、脂肪酶和酪氨酸酶抑制作用,并表现出很强的抗菌活性。CBS和CBL提取物中的强酚类成分有助于提高其生物活性。分子对接结果表明,由于萃取物中含量最高的主要成分橙皮甙的存在,对抑制活性有很高的抑制作用。此外,还首次对橙皮甙进行了对接研究。动力学研究表明,橙皮甙与 BChE 之间的相互作用增加了稳定性,在 100 ns 内产生了稳定的复合物形式。总之,巴戟天提取物,尤其是橙皮甙,可能是治疗神经系统疾病和辅助药物的有前途的潜在来源。
{"title":"Phytochemical profiles, bioactivities, and molecular docking and molecular dynamics approaches of endemic Campanula baskilensis Behçet (campanulaceae)","authors":"","doi":"10.1016/j.jics.2024.101358","DOIUrl":"10.1016/j.jics.2024.101358","url":null,"abstract":"<div><p><em>Campanula</em> species have phenolic derivatives with a broad biological potential. This study aimed to investigate the chemical contents, bioactivities, and prediction of the biological effect mechanism using the molecular docking study for <em>C. baskilensis</em> (CB) leaf (L), root (R), and stem (S) extracts.</p><p>CBL gave the highest phenolic contents as hesperidin at 7.56 mg/g extract. Total phenolic and flavonoid contents of CBS were determined as 3.12 ± 0.05 mg GAE/g and 1.11 ± 0.11 mg QE/g, respectively. CBS and CBL exhibited high DPPH<sup>•</sup> scavenging, H<sub>2</sub>O<sub>2</sub> scavenging, AChE, BChE, carbonic anhydrase, lipase, and tyrosinase inhibition effects and demonstrated potent antimicrobial activity. The strong phenolic components of CBS and CBL extracts contributed to their biological activities. According to the molecular docking results, a high inhibition effect was observed on the inhibition activities due to the presence of hesperidin, which is the highest main component of the extracts. Additionally, docking studies were performed on hesperidin for the first time. Dynamics study showed that the interaction between the hesperidin and BChE increased stability, producing a stable complex form within 100 ns. In conclusion, <em>C. baskilensis</em> extracts, especially hesperidin, may be promising potential sources for neurological diseases and complementary medicine.</p></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142164595","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}
引用次数: 0
Sustainable synthesis of iron oxide nanopigments: Enhancing pigment quality through combined air oxidation and cavitation techniques 氧化铁纳米颜料的可持续合成:通过空气氧化和空化联合技术提高颜料质量
IF 3.2 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-06 DOI: 10.1016/j.jics.2024.101363

This study investigates the synthesis and characterization of iron oxide pigments through various methods, including air oxidation, co-precipitation, and hydrodynamic cavitation. The infrared (IR) spectral analysis revealed key functional groups and metal-oxide bonds indicative of goethite, with bands associated with O–H stretching and Fe–O vibrations. The study also explores how different conditions, such as temperature, pH, and reactant ratios, affect the color, yield, and particle size of the pigments produced. Through batch and continuous synthesis processes, it was found that cavitation offers a more controlled particle size distribution compared to other methods. The experiments highlight the influence of parameters like temperature, pH, and NaOH concentration on the final pigment properties, with optimized conditions yielding high-quality pigments. The comparison of synthetic methods demonstrates the trade-offs in terms of reaction complexity, particle size control, and yield, emphasizing the potential of hydrodynamic cavitation for efficient and scalable pigment production. The study concludes by summarizing the versatile reactions of FeSO4 and NaOH in producing various iron oxide and oxyhydroxide materials, which are valuable in industrial and environmental applications.

本研究通过空气氧化、共沉淀和流体动力空化等多种方法,对氧化铁颜料的合成和特性进行了研究。红外光谱(IR)分析揭示了指示闪锌矿的关键官能团和金属氧化物键,其频带与 O-H 伸展和 Fe-O 振荡相关。研究还探讨了温度、pH 值和反应物比例等不同条件如何影响颜料的颜色、产量和粒度。通过批量和连续合成过程发现,与其他方法相比,空化法的粒度分布更易控制。实验凸显了温度、pH 值和 NaOH 浓度等参数对最终颜料特性的影响,优化的条件可产生高质量的颜料。对各种合成方法的比较表明了在反应复杂性、粒度控制和产量方面的权衡,强调了流体动力空化技术在高效和可扩展颜料生产方面的潜力。研究最后总结了 FeSO4 和 NaOH 在生产各种氧化铁和氢氧化铁材料中的多功能反应,这些材料在工业和环境应用中具有重要价值。
{"title":"Sustainable synthesis of iron oxide nanopigments: Enhancing pigment quality through combined air oxidation and cavitation techniques","authors":"","doi":"10.1016/j.jics.2024.101363","DOIUrl":"10.1016/j.jics.2024.101363","url":null,"abstract":"<div><p>This study investigates the synthesis and characterization of iron oxide pigments through various methods, including air oxidation, co-precipitation, and hydrodynamic cavitation. The infrared (IR) spectral analysis revealed key functional groups and metal-oxide bonds indicative of goethite, with bands associated with O–H stretching and Fe–O vibrations. The study also explores how different conditions, such as temperature, pH, and reactant ratios, affect the color, yield, and particle size of the pigments produced. Through batch and continuous synthesis processes, it was found that cavitation offers a more controlled particle size distribution compared to other methods. The experiments highlight the influence of parameters like temperature, pH, and NaOH concentration on the final pigment properties, with optimized conditions yielding high-quality pigments. The comparison of synthetic methods demonstrates the trade-offs in terms of reaction complexity, particle size control, and yield, emphasizing the potential of hydrodynamic cavitation for efficient and scalable pigment production. The study concludes by summarizing the versatile reactions of FeSO4 and NaOH in producing various iron oxide and oxyhydroxide materials, which are valuable in industrial and environmental applications.</p></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142241990","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}
引用次数: 0
Synthesis, structural mechanisms, RDG, biological and pharmaceutical significance of anticancer agent 9H-carbazole attached 4-chlorobenzaldehyde using DFT reckonings 利用 DFT 计算抗癌剂 9H-咔唑连接 4-氯苯甲醛的合成、结构机理、RDG、生物学和药学意义
IF 3.2 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-05 DOI: 10.1016/j.jics.2024.101343
In this study, we report a combined experimental and theoretical study on spectroscopic profiles and biological characteristics of 9H-carbazole attached 4-chlorobenzaldehyde (9HCNPH). The 9HCNPH compound was experimentally and theoretically analyzed by using FT-IR/Raman, NMR chemical shifts (13C and 1H) and UV–Vis techniques. The experimental X-ray crystallographic data, vibrational assignment, electronic transitions and NMR chemical signals were recorded and are in good harmony with the B3LYP/6–311++G(d,p) model employing the Gaussian 09W program. The molecular orbital theory (MO) is used to determine the HOMO-LUMO energy gap and charge transfer interactions or electron transport processes taking place within the 9HCNPH molecule, as well as to calculate the quantum chemical descriptors global hardness, softness, electronegativity, chemical potential and electronegativity. The molecular further properties such as isosurface density, NLO, natural and atomic population analysis were also reported and discussed. Moreover, the Rule of five and biological activities were also predicated, thus allowing us to recognize the title molecule as a probable anticancer agent. The molecular docking studies were conducted to discuss potential interactions between the most active compound 9HCNPH and active sites of 4LPB and 1T8L target proteins. According to the findings of cytotoxicity tests, the promising anticancer activity of the drug agent was measured at an IC50 value of 20.9 μM.
在本研究中,我们对 9H-咔唑连接的 4-氯苯甲醛(9HCNPH)的光谱特征和生物特性进行了实验和理论相结合的研究。本研究利用傅立叶变换红外光谱/拉曼光谱、核磁共振化学位移(13C 和 1H)和紫外可见光技术对 9HCNPH 化合物进行了实验和理论分析。实验记录的 X 射线晶体学数据、振动赋值、电子跃迁和核磁共振化学信号与采用高斯 09W 程序的 B3LYP/6-311++G(d,p) 模型十分吻合。分子轨道理论(MO)用于确定 9HCNPH 分子内的 HOMO-LUMO 能隙和电荷转移相互作用或电子传输过程,以及计算量子化学描述符全局硬度、软度、电负性、化学势和电负性。此外,还报告和讨论了分子的进一步特性,如等表面密度、NLO、自然和原子群分析。此外,还预测了五项规则和生物活性,从而使我们认识到标题分子可能是一种抗癌剂。分子对接研究讨论了活性最高的化合物 9HCNPH 与 4LPB 和 1T8L 靶蛋白活性位点之间的潜在相互作用。细胞毒性测试结果表明,该药物的 IC50 值为 20.9 μM,具有良好的抗癌活性。
{"title":"Synthesis, structural mechanisms, RDG, biological and pharmaceutical significance of anticancer agent 9H-carbazole attached 4-chlorobenzaldehyde using DFT reckonings","authors":"","doi":"10.1016/j.jics.2024.101343","DOIUrl":"10.1016/j.jics.2024.101343","url":null,"abstract":"<div><div>In this study, we report a combined experimental and theoretical study on spectroscopic profiles and biological characteristics of 9H-carbazole attached 4-chlorobenzaldehyde (9HCNPH). The 9HCNPH compound was experimentally and theoretically analyzed by using FT-IR/Raman, NMR chemical shifts (<sup>13</sup>C and <sup>1</sup>H) and UV–Vis techniques. The experimental X-ray crystallographic data, vibrational assignment, electronic transitions and NMR chemical signals were recorded and are in good harmony with the B3LYP/6–311++G(d,p) model employing the Gaussian 09W program. The molecular orbital theory (MO) is used to determine the HOMO-LUMO energy gap and charge transfer interactions or electron transport processes taking place within the 9HCNPH molecule, as well as to calculate the quantum chemical descriptors global hardness, softness, electronegativity, chemical potential and electronegativity. The molecular further properties such as isosurface density, NLO, natural and atomic population analysis were also reported and discussed. Moreover, the Rule of five and biological activities were also predicated, thus allowing us to recognize the title molecule as a probable anticancer agent. The molecular docking studies were conducted to discuss potential interactions between the most active compound 9HCNPH and active sites of 4LPB and 1T8L target proteins. According to the findings of cytotoxicity tests, the promising anticancer activity of the drug agent was measured at an IC<sub>50</sub> value of 20.9 μM.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142311719","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}
引用次数: 0
期刊
Journal of the Indian Chemical Society
全部 Acc. Chem. Res. ACS Applied Bio Materials ACS Appl. Electron. Mater. ACS Appl. Energy Mater. ACS Appl. Mater. Interfaces ACS Appl. Nano Mater. ACS Appl. Polym. Mater. ACS BIOMATER-SCI ENG ACS Catal. ACS Cent. Sci. ACS Chem. Biol. ACS Chemical Health & Safety ACS Chem. Neurosci. ACS Comb. Sci. ACS Earth Space Chem. ACS Energy Lett. ACS Infect. Dis. ACS Macro Lett. ACS Mater. Lett. ACS Med. Chem. Lett. ACS Nano ACS Omega ACS Photonics ACS Sens. ACS Sustainable Chem. Eng. ACS Synth. Biol. Anal. Chem. BIOCHEMISTRY-US Bioconjugate Chem. BIOMACROMOLECULES Chem. Res. Toxicol. Chem. Rev. Chem. Mater. CRYST GROWTH DES ENERG FUEL Environ. Sci. Technol. Environ. Sci. Technol. Lett. Eur. J. Inorg. Chem. IND ENG CHEM RES Inorg. Chem. J. Agric. Food. Chem. J. Chem. Eng. Data J. Chem. Educ. J. Chem. Inf. Model. J. Chem. Theory Comput. J. Med. Chem. J. Nat. Prod. J PROTEOME RES J. Am. Chem. Soc. LANGMUIR MACROMOLECULES Mol. Pharmaceutics Nano Lett. Org. Lett. ORG PROCESS RES DEV ORGANOMETALLICS J. Org. Chem. J. Phys. Chem. J. Phys. Chem. A J. Phys. Chem. B J. Phys. Chem. C J. Phys. Chem. Lett. Analyst Anal. Methods Biomater. Sci. Catal. Sci. Technol. Chem. Commun. Chem. Soc. Rev. CHEM EDUC RES PRACT CRYSTENGCOMM Dalton Trans. Energy Environ. Sci. ENVIRON SCI-NANO ENVIRON SCI-PROC IMP ENVIRON SCI-WAT RES Faraday Discuss. Food Funct. Green Chem. Inorg. Chem. Front. Integr. Biol. J. Anal. At. Spectrom. J. Mater. Chem. A J. Mater. Chem. B J. Mater. Chem. C Lab Chip Mater. Chem. Front. Mater. Horiz. MEDCHEMCOMM Metallomics Mol. Biosyst. Mol. Syst. Des. Eng. Nanoscale Nanoscale Horiz. Nat. Prod. Rep. New J. Chem. Org. Biomol. Chem. Org. Chem. Front. PHOTOCH PHOTOBIO SCI PCCP Polym. Chem.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1