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Copper-amino acid/Carboxymethyl starch composite for controllable releasing of povidone-iodine 用于聚维酮碘可控释放的铜-氨基酸/羧甲基淀粉复合材料。
IF 4.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-10-09 DOI: 10.1186/s13065-024-01290-4
Moataz Morad, Seraj O. Alzahrani, Albandary Almahri, Ibrahim S. S. Alatawi, Kamelah S. Alrashdi, Kholood M. Alkhamis, Hatun H. Alsharief, Nashwa M. El-Metwaly

Povidone-iodine is identified as one of the widely applicable antiseptic reagents for treatment of skin infection and wound healing. Controllable releasing of povidone-iodine is extensively required for healing of chronic wounds. The release of povidone-iodine was systematically studied from the composites based on carboxymethyl starch (CMS). Currently, different ratios from copper precursor and L-aspartic acid (L-AA) were interacted with CMS to obtain Cu-L-AA@CMS composites. Increment the percentage of L-AA was reflected in clustering of dense masses from the desirable composite with highly crystalline/stable structural network. Regardless to pH conditions, Cu-L-AA(30%)@CMS composite showed the highest efficiency for controllable release of povidone-iodine, whereas, the release percentages were estimated to be 58%, 32% and 18% at pH 5, 7 and 9, respectively. The kinetic results revealed the impossibility of povidone-iodine releasing via diffusion/erosion for further support of the hypothesis of releasing via swelling process. Moreover, the release of povidone-iodine using column technique showed that the lowest release was estimated at using high rate of 6 mL/min. Besides the biocompatibility and biodegradability of the prepared Cu-L-AA@CMS composites, it showed the superiority for controllable release of povidone-iodine antiseptic reagent to regulate its beneficial effect in curing of the skin.

聚维酮碘被认为是广泛用于治疗皮肤感染和伤口愈合的杀菌试剂之一。慢性伤口的愈合广泛需要聚维酮碘的可控释放。我们对基于羧甲基淀粉(CMS)的复合材料释放聚维酮碘的情况进行了系统研究。目前,不同比例的铜前体和 L-天冬氨酸(L-AA)与羧甲基淀粉相互作用,得到 Cu-L-AA@CMS 复合材料。L-AA 比例的增加反映在理想复合材料的致密团块上,这种复合材料具有高度结晶/稳定的结构网络。无论 pH 值如何,Cu-L-AA(30%)@CMS 复合材料在聚维酮碘的可控释放方面表现出最高的效率,而在 pH 值为 5、7 和 9 时,释放率分别为 58%、32% 和 18%。动力学结果表明,聚维酮碘不可能通过扩散/侵蚀释放,这进一步支持了通过溶胀过程释放的假设。此外,使用色谱柱技术进行的聚维酮碘释放试验表明,当流速达到 6 mL/min 时,聚维酮碘的释放量最低。所制备的 Cu-L-AA@CMS 复合材料除了具有生物相容性和生物降解性之外,还显示了聚维酮碘消毒试剂在可控释放方面的优越性,从而调节了其在皮肤固化方面的有益效果。
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引用次数: 0
Synergistic inhibition effect of diolefinic dye and silver nanoparticles for carbon steel corrosion in hydrochloric acid solution 二烯烃染料和纳米银粒子对盐酸溶液中碳钢腐蚀的协同抑制作用。
IF 4.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-10-05 DOI: 10.1186/s13065-024-01298-w
Marwa N. El-Nahass, Tarek A. Fayed, Mohammed M. El-Gamil, Abd El-Aziz S. Fouda

The current work looks at the inhibitory effects of a diolefinic dye, namely 1,4-bis((E)-2-(3-methyl-2,3-dihydrobenzo[d]thiazol-2-yl) vinyl) benzene iodide salt, in relation to CS corrosion mitigation in hydrochloric acid (HCl) environment. This study uses a variety of experimental methodologies, including weight loss (WL) analysis, electrochemical tests, and theoretical considerations. The synergistic effect of diolefinic dye and AgNPs on the corrosion inhibition of CS in 1 M HCl was investigated. The inhibition efficiency (IE) displays a notable enhancement as the concentration of the dye is elevated and as the temperature raises the IE increases. The diolefinic dye exhibited % IE of 83% even at low concentration (1 × 10–4 M) whereas 90% in the presence of (2.26 × 10–10) AgNPs. Tafel graphs demonstrate that the dye follows a mixed type inhibitor. The adsorption of the dye on CS surface follows Langmuir model. Moreover, the influence of temperature and the activation parameters disclose that diolefinic dye is chemisorbed on the CS surface. The synergistic coefficient of the diolefinic dye and AgNPs under various concentration conditions was greater than unity. The surface morphology of CS sheets was confirmed by scanning electron microscopy (SEM) and energy dispersive X-ray analysis (EDX). Density Functional Theory (DFT) calculations provide theoretical support for the inhibitory effects of the examined dye. Notably, there is a high agreement between the findings of practical studies and theoretical expectations.

本研究探讨了一种二烯烃染料,即 1,4-双((E)-2-(3-甲基-2,3-二氢苯并[d]噻唑-2-基)乙烯基)苯碘盐对缓解盐酸(HCl)环境中对希尔思腐蚀的抑制作用。本研究采用了多种实验方法,包括失重(WL)分析、电化学测试和理论考虑。研究了二烯烃染料和 AgNPs 在 1 M HCl 中对 CS 缓蚀的协同效应。随着染料浓度的升高和温度的升高,抑制效率(IE)明显提高。即使在低浓度(1 × 10-4 M)下,二烯烃染料的 IE 也达到了 83%,而在 AgNPs(2.26 × 10-10)存在下,IE 则达到了 90%。塔菲尔图表明,该染料属于混合型抑制剂。染料在 CS 表面的吸附遵循 Langmuir 模型。此外,温度和活化参数的影响揭示了二烯烃染料在 CS 表面的化学吸附。在不同浓度条件下,二烯烃染料与 AgNPs 的协同系数均大于 1。扫描电子显微镜(SEM)和能量色散 X 射线分析(EDX)证实了 CS 片材的表面形态。密度泛函理论(DFT)计算为所研究染料的抑制作用提供了理论支持。值得注意的是,实际研究结果与理论预期之间存在很高的一致性。
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引用次数: 0
SMILES-based QSAR virtual screening to identify potential therapeutics for COVID-19 by targeting 3CLpro and RdRp viral proteins 基于 SMILES 的 QSAR 虚拟筛选,通过靶向 3CLpro 和 RdRp 病毒蛋白确定 COVID-19 的潜在疗法。
IF 4.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-10-03 DOI: 10.1186/s13065-024-01302-3
Faezeh Bazzi-Allahri, Fereshteh Shiri, Shahin Ahmadi, Alla P. Toropova, Andrey A. Toropov

The COVID-19 pandemic has prompted the medical systems of many countries to develop effective treatments to combat the high rate of infection and death caused by the disease. Within the array of proteins found in SARS-CoV-2, the 3 chymotrypsin-like protease (3CLpro) holds significance as it plays a crucial role in cleaving polyprotein peptides into distinct functional nonstructural proteins. Meanwhile, RNA-dependent RNA polymerase (RdRp) takes center stage as the key enzyme tasked with replicating the viral genomic RNA within host cells. These proteins, 3CLpro and RdRp, are deemed optimal subjects for QSAR modeling due to their pivotal functions in the viral lifecycle. In this study, SMILES-based QSAR classification models were developed for a dataset of 2377 compounds that were defined as either active or inactive against 3CLpro and RdRp. Pharmacophore (PH4) and QSAR modeling were used for the virtual screening on 60.2 million compounds including ZINC, ChEMBL, Molport, and MCULE databases to identify new potent inhibitors against 3CLpro and RdRp. Then, a filter was established based on typical molecular characteristics to identify drug-like molecules. The molecular docking was also performed to evaluate the binding affinity of 156 AND 51 potential inhibitors to 3CLpro and RdRp, respectively. Among the 15 hits identified based on molecular docking scores, M3, N2, and N4 were identified as promising inhibitors due to their good synthetic accessibility scores (3.07, 3.11, and 3.29 out of 10 for M3, N2, and N4 respectively). These compounds contain amine functional groups, which are known for their crucial role in the binding interactions between drugs and their targets. Consequently, these hits have been chosen for further biological assay studies to validate their activity. They may represent novel 3CLpro and RdRp inhibitors possessing drug-like properties suitable for COVID-19 therapy.

COVID-19 大流行促使许多国家的医疗系统开发有效的治疗方法,以应对该疾病造成的高感染率和高死亡率。在 SARS-CoV-2 中发现的一系列蛋白质中,3糜蛋白酶样蛋白酶(3CLpro)具有重要意义,因为它在将多肽蛋白裂解为不同功能的非结构蛋白方面发挥着关键作用。与此同时,RNA 依赖性 RNA 聚合酶(RdRp)作为在宿主细胞内复制病毒基因组 RNA 的关键酶占据了中心位置。由于 3CLpro 和 RdRp 这两种蛋白在病毒生命周期中的关键功能,它们被认为是 QSAR 建模的最佳对象。本研究针对 2377 种化合物的数据集开发了基于 SMILES 的 QSAR 分类模型,这些化合物被定义为对 3CLpro 和 RdRp 有活性或无活性。该研究利用Pharmacophore (PH4)和QSAR模型对包括ZINC、ChEMBL、Molport和MCULE数据库在内的6020万个化合物进行了虚拟筛选,以鉴定出针对3CLpro和RdRp的新的强效抑制剂。然后,根据典型的分子特征建立过滤器,以识别类药物分子。同时还进行了分子对接,分别评估了156个和51个潜在抑制剂与3CLpro和RdRp的结合亲和力。在根据分子对接得分确定的 15 个命中物中,M3、N2 和 N4 因其良好的合成亲和性得分(M3、N2 和 N4 分别为 3.07、3.11 和 3.29,满分为 10 分)而被确定为有希望的抑制剂。这些化合物含有胺官能团,众所周知,胺官能团在药物与其靶点的结合相互作用中起着至关重要的作用。因此,这些化合物被选中进行进一步的生物检测研究,以验证其活性。它们可能是新型 3CLpro 和 RdRp 抑制剂,具有类似药物的特性,适合用于 COVID-19 治疗。
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引用次数: 0
Analysis of binary mixture of oxytetracycline and bromohexine in their combined veterinary formulation by four simple spectrophotometric methods with greenness assessment 用四种简单的分光光度法分析土霉素和溴己新二元混合物的兽药复方制剂,并进行绿色度评估。
IF 4.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-10-03 DOI: 10.1186/s13065-024-01296-y
Marco M.Z. Sharkawi, Mark T. Safwat, Nada S. Abdelwahab

Tetracyclines family is considered as the first-line antibiotic drugs for food animals. Formulating bromhexine (BR) with oxytetracycline (OTC) improved the antibacterial activity of OTC, besides it is considered as a mucolytic agent. Four precise, rapid, and simple spectrophotometric methods were successfully developed for resolution of the overlapped spectra of OTC and BR in their pure form and in their pharmaceutical formulation. The proposed methods are absorption correction (AC), dual wavelength (DW), induced dual wavelength (IDW), and spectrum subtraction (SS) spectrophotometric methods. The developed methods were used for the determination of OTC and BR in the ranges of 2–50 µg/mL and 1–30 µg/mL, respectively for all methods. For (AC) and (SS) methods, OTC and BR were determined at 380 nm and 245.6 nm, respectively after spectral resolution steps. While for (DW) method, the absorbance difference between λ (271.8 –287.6 nm) and λ (245.6 –283.2 nm) were used for the determination of OTC and BR, in order. For IDW, it depended on using the absorbance difference between 271.8 nm and 245.6 nm as well as the equality factor (F) calculated for each drug at the selected wavelengths. In all methods, HCl was used as a solvent and they are validated according to ICH guidelines. Several green metric tools have been developed to evaluate the greenness of the analytical methods like National Environmental Methods Index (NEMI), Modified NEMI, Analytical Eco-scale, Green Analytical Procedure Index (GAPI) and Analytical GREEnness calculator (AGREE), and all ensured the low impact of the suggested approaches on health and environment. The proposed methods are highly selective, robust and precise. Additionally they are time and money effective and can be used in any analytical laboratory.

四环素家族被认为是食用动物的一线抗生素药物。将溴己新(BR)与土霉素(OTC)配伍可提高 OTC 的抗菌活性,此外,溴己新还被认为是一种粘液溶解剂。我们成功开发了四种精确、快速、简单的分光光度法,用于解析 OTC 和 BR 纯品及其药物制剂的重叠光谱。所提出的方法包括吸收校正法(AC)、双波长法(DW)、诱导双波长法(IDW)和光谱减法(SS)分光光度法。所开发的方法分别用于测定 OTC 和 BR 在 2-50 µg/mL 和 1-30 µg/mL 范围内的含量。对于(AC)和(SS)方法,经过光谱解析步骤后,分别在 380 纳米和 245.6 纳米波长下测定 OTC 和 BR。对于 (DW) 方法,依次使用 λ(271.8 - 287.6 纳米)和 λ(245.6 - 283.2 纳米)之间的吸光度差来测定 OTC 和 BR。至于 IDW,则取决于使用 271.8 nm 和 245.6 nm 之间的吸光度差,以及在选定波长下为每种药物计算的相等系数 (F)。所有方法均使用盐酸作为溶剂,并根据 ICH 指南进行了验证。为了评估分析方法的绿色程度,我们开发了几种绿色指标工具,如国家环境方法指数(NEMI)、修正的 NEMI、分析生态尺度、绿色分析程序指数(GAPI)和分析 GREEnness 计算器(AGREE),所有这些都确保了所建议的方法对健康和环境的低影响。建议的方法具有高度选择性、稳健性和精确性。此外,这些方法省时省钱,可用于任何分析实验室。
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引用次数: 0
Humin-sulfuric acid as a novel recoverable biocatalyst for pyrrole synthesis in water 作为一种可回收的新型生物催化剂,用于在水中合成吡咯
IF 4.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-28 DOI: 10.1186/s13065-024-01269-1
Mandana Armin, Abbas Ali Jafari, Beheshteh Arjmandzadeh

Humin-sulfuric acid (Humin-SO3H) as a novel efficient biobased sulfonic acid was easily prepared by adding chlorosulfuric acid (ClSO3H) to Humin and characterized by potentiometric titration and FT-IR spectrum. Humin-SO3H is an eco-friendly, heterogeneous biobased, and efficient catalyst for Paal-Knorr and Clauson-Kaas pyrrole synthesis. The catalyst is easily recovered by simple filtration and has excellent turnover efficiency even after 4 cycles. Besides, due to the clearance of the biocatalyst away from the reaction media, the desired highly pure products can be achieved in high to excellent yields. Due to high water dispersibility, Humin-SO3H can be utilized as a highly efficient green catalyst for pyrrole synthesis.

通过将氯磺酸(ClSO3H)加入到 Humin 中,轻松制备了新型高效生物基磺酸 Humin-Sulfuric acid(Humin-SO3H),并通过电位滴定和傅立叶变换红外光谱对其进行了表征。Humin-SO3H 是一种用于 Paal-Knorr 和 Clauson-Kaas 吡咯合成的环保、异相生物基高效催化剂。该催化剂只需简单过滤即可轻松回收,即使经过 4 次循环也具有极佳的转化效率。此外,由于生物催化剂可以脱离反应介质,因此可以获得所需的高纯度产品,而且产量极高。由于 Humin-SO3H 具有很高的水分散性,因此可用作合成吡咯的高效绿色催化剂。
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引用次数: 0
Liquid-liquid extraction of selenium (IV) ions from hydrochloric acid solution using Aliquat 336 dissolved in kerosene 使用溶解在煤油中的 Aliquat 336 从盐酸溶液中液-液萃取硒 (IV) 离子
IF 4.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-28 DOI: 10.1186/s13065-024-01288-y
Mohamed I. Aly, S. E. Rizk

Solvent extraction of selenium(IV) ions from highly concentrated hydrochloric acid using 0.4 mol/L Aliquat 336 dissolved in kerosene was investigated. As a modifying agent, 1-octanol (10% v/v) was added to the organic phase to avoid the third phase formation. The effect of different parameters affecting the liquid-liquid extraction of selenium(IV) such as the acid concentration, shaking time, metal ion concentration in the aqueous phase, loading capacity, diluents, and temperature, was studied. The results indicate that selenium(IV) is extracted efficiently by 0.4 mol/L Aliquat 336 dissolved in kerosene. It was noticed that the extraction increased with the increase in the acid and Aliquat 336 concentrations, reaching an extraction percentage of about 92% at 8 mol/L HCl and 97.1% at 1 mol/L extractant. The extracted organic species is postulated to be [H2SeO2Cl2.2R4NCl]org by using the slope analysis method, and the value of Kex for selenium(IV) extraction was found to be 26.17 ± 2 M− 2. The structure of the extracted organic species was confirmed by FT-IR. The effect of diluents using various aliphatic and aromatic diluents indicated that kerosene is the most preferred diluent. This is owing to safety ground purpose, economic consideration, the lower cost, availability, and lower toxicity. Thermodynamic parameters indicate the endothermic nature for the solvent extraction of selenium(IV) for the investigated system according to the positive value obtained of the enthalpy change (ΔH). Depending on the obtained results, the method was used to recover selenium(IV) from a simulated solution synthesized in hydrochloric acid medium, which is expected in anode slime leach liquor solution.

研究人员使用溶解在煤油中的 0.4 mol/L 立枯磷 336 溶剂萃取高浓度盐酸中的硒(IV)离子。在有机相中加入了 1-辛醇(10% v/v)作为调节剂,以避免第三相的形成。研究了影响硒(IV)液-液萃取的不同参数,如酸浓度、振荡时间、水相中金属离子浓度、装载量、稀释剂和温度的影响。结果表明,溶解在煤油中的 0.4 摩尔/升的 Aliquat 336 能有效地萃取硒(IV)。萃取率在 8 摩尔/升盐酸和 1 摩尔/升萃取剂条件下分别达到约 92% 和 97.1%。采用斜率分析法推测萃取的有机物为[H2SeO2Cl2.2R4NCl]org,硒(IV)萃取的 Kex 值为 26.17 ± 2 M- 2。傅立叶变换红外光谱(FT-IR)证实了萃取的有机物的结构。使用各种脂肪族和芳香族稀释剂对稀释剂的影响表明,煤油是最理想的稀释剂。这是因为煤油具有安全、经济、成本低、易获得和毒性低等优点。热力学参数表明,根据焓变 (ΔH)的正值,所研究体系的硒(IV)溶剂萃取具有内热性质。根据所获得的结果,该方法被用于从盐酸介质合成的模拟溶液中回收硒(IV),该溶液是阳极泥浸出液中的预期溶液。
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引用次数: 0
Synthesis and biological assessment of novel 4H-chromene-3-carbonitrile derivatives as tyrosinase inhibitors 作为酪氨酸酶抑制剂的新型 4H-chromene-3-carbonitrile 衍生物的合成与生物学评估
IF 4.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-28 DOI: 10.1186/s13065-024-01305-0
Mohammad Azimi, Zahra Najafi, Asrin Bahmani, Gholamabbas Chehardoli, Aida Iraji

Excessive activity of the tyrosinase enzyme during melanogenesis results in hyperpigmentation in the skin. To address this issue, there is a need to develop effective tyrosinase inhibitors as a treatment for hyperpigmentation. In this study, we synthesized some novel 4H-chromene-3-carbonitrile compounds (6a-o) and assessed their inhibitory activities against tyrosinase, comparing them with kojic acid, which is known as a positive control. Compound 6f emerged as the most effective inhibitor, with an IC50 of 35.38 ± 2.12 µM. Kinetic studies of 6f exhibited competitive inhibition, with Ki = 16.15 µM. Molecular docking studies highlighted the importance of π-π stacking and hydrogen bonding interactions within the binding site. Molecular dynamics simulations showed that the R-enantiomer 6f exhibited superior binding stability compared to the S-enantiomer, with a lower standard deviation of RMSD and more persistent interactions with the key active site residues. These findings underscore the potential of the R-enantiomer of compound 6f as a potent tyrosinase inhibitor and provide insights for developing effective treatments for hyperpigmentation and related skin conditions.

在黑色素生成过程中,酪氨酸酶活性过高会导致皮肤色素沉着。为解决这一问题,需要开发有效的酪氨酸酶抑制剂来治疗色素沉着。在这项研究中,我们合成了一些新型 4H-色烯-3-甲腈化合物(6a-o),并评估了它们对酪氨酸酶的抑制活性,同时将它们与作为阳性对照的曲酸进行了比较。化合物 6f 是最有效的抑制剂,IC50 为 35.38 ± 2.12 µM。6f 的动力学研究显示其具有竞争性抑制作用,Ki = 16.15 µM。分子对接研究强调了结合位点内 π-π 堆积和氢键相互作用的重要性。分子动力学模拟显示,R-对映体 6f 的结合稳定性优于 S-对映体,其 RMSD 标准偏差更低,与关键活性位点残基的相互作用更持久。这些发现强调了化合物 6f 的 R-对映体作为强效酪氨酸酶抑制剂的潜力,并为开发治疗色素沉着和相关皮肤疾病的有效方法提供了启示。
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引用次数: 0
Experimental measurement, thermodynamic analysis, and mathematical modeling for budesonide solubility in 1-propanol + water mixtures at T = (293.2 to 313.2) K T = (293.2 至 313.2) K 时布地奈德在 1-丙醇 + 水混合物中溶解度的实验测量、热力学分析和数学建模
IF 4.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-28 DOI: 10.1186/s13065-024-01297-x
Esmaeil Mohammadian, Mina Dashti, Fleming Martinez, Abolghasem Jouyban

Budesonide (BDS) a steroid-based anti-inflammatory drug widely prescribed for various diseases, has a low aqueous solubility. In this study, we investigated cosolvency approach to study the thermodynamic specifications related to the solubility of BDS at the temperature range of 293.2–313.2 K in (1-propanol + water) mixtures applying the shaking flask method. The predictive power of different mathematical models for experimental data in the cosolvency systems was evaluated. For this purpose, the linear and nonlinear mathematical equations such as van’t Hoff model (as a linear model), Buchowski-Ksiazczak equation (as a non-linear), CNIBS/R–K and MRS models (as a linear model for solvent composition at an isothermal condition), modified Wilson model (as a non-linear model for isothermal condition), the Jouyban-Acree model (as a model that considers temperature and solvent composition), and Jouyban-Acree-van’t Hoff model (as a model with no further input data) were studied. Also, the Williams-Amidon excess Gibbs energy model was investigated. In addition, the related apparent thermodynamics of the BDS dissolution process in the desired temperature such as Gibbs free energy, enthalpy, and entropy, were computed by the corresponding equations. Moreover, based on the inverse Kirkwood-Buff integrals, it is demonstrated that BDS is preferentially solvated by water in water-rich mixtures. The accuracy of the fitness was evaluated with mean relative deviations (MRDs%) for back-calculated molar BDS solubility data. The result showed that the maximum solubility of BDS was obtained at 0.7 mass fraction of 1-propanol at all temperatures. Thermodynamic studies demonstrated that BDS dissolution procedures were obtained as endothermic and entropy-driven in almost all cases. The overall MRDs% values for the back-computed BDS solubility in the aqueous mixture of 1-propanol based on van’t Hoff model, Buchowski-Ksiazczak equation, CNIBS/R–K model, modified Wilson model, Jouyban-Acree model, Jouyban-Acree-van’t Hoff model, MRS model, and Williams-Amidon excess Gibbs energy model were found 1.93%, 1.80%, 11.68%, 33.32%, 12.30%, 9.24%, 10.70%, and 6.57%, respectively.

Graphical Abstract

布地奈德(BDS)是一种类固醇类消炎药,被广泛用于治疗各种疾病,但其水溶性较低。在本研究中,我们采用摇瓶法研究了共溶方法,以研究在 293.2-313.2 K 温度范围内,BDS 在(1-丙醇 + 水)混合物中溶解度的相关热力学指标。评估了不同数学模型在共溶系统中对实验数据的预测能力。为此,采用了线性和非线性数学模型,如 van't Hoff 模型(作为线性模型)、Buchowski-Ksiazczak 方程(作为非线性模型)、CNIBS/R-K 和 MRS 模型(作为等温条件下溶剂成分的线性模型)、研究了修改后的 Wilson 模型(等温条件下的非线性模型)、Jouyban-Acree 模型(考虑温度和溶剂成分的模型)和 Jouyban-Acree-van't Hoff 模型(无其他输入数据的模型)。此外,还研究了 Williams-Amidon 过剩吉布斯能模型。此外,还通过相应的方程计算了 BDS 在所需温度下溶解过程的相关表观热力学,如吉布斯自由能、焓和熵。此外,根据反柯克伍德-巴夫积分,证明了 BDS 在富水混合物中优先被水溶解。根据反向计算的摩尔 BDS 溶解度数据,用平均相对偏差(MRDs%)评估了拟合的准确性。结果表明,在所有温度下,当 1-丙醇的质量分数为 0.7 时,BDS 的溶解度最大。热力学研究表明,几乎在所有情况下,BDS 的溶解过程都是内热和熵驱动的。分别为 1.93%、1.80%、11.68%、33.32%、12.30%、9.24%、10.70% 和 6.57%。
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引用次数: 0
Magnetic graphene oxide nanosheets with amidoamine dendronized crosslinks for dual pH and redox-sensitive doxorubicin delivery 具有氨基胺树枝化交联的磁性氧化石墨烯纳米片可实现对 pH 值和氧化还原反应双重敏感的多柔比星递送
IF 4.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-28 DOI: 10.1186/s13065-024-01301-4
Amir Reza Sarikhani, Mehdi Abedi, Samira Sadat Abolmaali, Sedigheh Borandeh, Ali Mohammad Tamaddon

Delivering anticancer drugs to the appropriate site within the body poses a critical challenge in cancer treatment with chemotherapeutic agents like doxorubicin (DOX). Magnetic graphene oxide (GO) nanosheets with generation 1 (G1) amidoamine-dendronized crosslinks were developed by coupling cystamine-functionalized GO nanosheets with Fe3O4 nanoparticles modified with primary amine and methyl acrylate. These magnetic GO nanosheets were loaded with DOX to create a dual pH- and redox-responsive delivery system for cancer chemotherapy. The prepared magnetic nanosheets underwent characterization using FTIR, XRD, DLS, VSM, FE-SEM, and TEM. Physical DOX adsorption was evaluated using various isotherms, including Langmuir, Freundlich, Temkin, and Dubinin-Radushkevich. The in-vitro release profiles of DOX from the magnetic nanosheets were studied under different pH conditions, with and without glutathione (GSH), and the drug release data were fitted with various kinetic models. Additionally, an MTT assay was employed to assess the compatibility and antitumor activity of DOX-loaded magnetic nanosheets in the HepG2 cell line. The results showed that the maximum drug loading was 13.1% (w/w) at a drug/carrier ratio of 1. Without GSH addition, the maximum drug release after 10 days was only 17.9% and 24.1% at pH 7.4 and 5.3, respectively. However, in the presence of GSH, the maximum drug release reached 51.7% and 64.8% at pH 7.4 and 5.3, respectively. Finally, the research findings suggest that the magnetic nanosheets exhibited pH- and redox-stimuli drug release, high biocompatibility, and superior antitumor activity compared to free DOX.

在使用多柔比星(DOX)等化疗药物治疗癌症的过程中,如何将抗癌药物输送到体内的适当部位是一项严峻的挑战。通过将胱胺化的氧化石墨烯(GO)纳米片与用伯胺和丙烯酸甲酯修饰的 Fe3O4 纳米颗粒耦合,开发出了具有第一代(G1)氨基胺化树胶交联的磁性氧化石墨烯(GO)纳米片。这些磁性 GO 纳米片装载了 DOX,形成了一种用于癌症化疗的 pH 和氧化还原双重响应给药系统。利用傅立叶变换红外光谱(FTIR)、XRD、DLS、VSM、FE-SEM 和 TEM 对制备的磁性纳米片进行了表征。利用各种等温线(包括 Langmuir、Freundlich、Temkin 和 Dubinin-Radushkevich)对 DOX 的物理吸附进行了评估。研究了在不同 pH 值条件下、有谷胱甘肽(GSH)和无谷胱甘肽(GSH)情况下,DOX 从磁性纳米片中的体外释放曲线,并用各种动力学模型拟合了药物释放数据。此外,还采用 MTT 法评估了载药磁性纳米片在 HepG2 细胞系中的相容性和抗肿瘤活性。结果表明,当药物/载体比为 1 时,最大载药量为 13.1%(w/w);在不添加 GSH 的情况下,pH 值为 7.4 和 5.3 时,10 天后的最大药物释放量分别为 17.9% 和 24.1%。然而,在添加 GSH 的情况下,药物在 pH 值为 7.4 和 5.3 时的最大释放量分别达到 51.7% 和 64.8%。最后,研究结果表明,与游离 DOX 相比,磁性纳米片具有 pH 和氧化还原刺激药物释放、高生物相容性和卓越的抗肿瘤活性。
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引用次数: 0
An eco-friendly smartphone based HPTLC method versus conventional densitometric one for determination of Naltrexone and Bupropion 基于智能手机的环保型 HPTLC 法与传统的密度计法相比较,测定纳曲酮和安非他酮。
IF 4.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-23 DOI: 10.1186/s13065-024-01285-1
Eman M. Moaaz, Ezzat M. Abdel-Moety, Mamdouh R. Rezk, Ahmed S. Fayed

The rapid uprising technologies of smartphone applications and software introduced a new era for analytical detection techniques. It has transformed bench-top laboratory methods into simpler ones depending on cost-effective, portable, and widely accessible devices. In this work, two high performance thin layer chromatographic (HPTLC) methods were developed based on smartphone’s camera detection and either ImageJ desktop software or Color-Picker smartphone’s application as alternative techniques to conventional densitometric detection. A mixture of Naltrexone hydrochloride (NAL) and Bupropion hydrochloride (BUP) was chromatographed on HPTLC- plates using ethyl acetate, methanol, acetone, and glacial acetic acid (3:6:1:0.5, by volume) as a developing system. The developed plates were scanned at 203 nm for the densitometric analysis, then visualized by modified Dragendorff’s reagent and shot by a smartphone’s camera. The captured images were uploaded to either ImageJ software or Color-Picker application to detect the separated spots. The results derived from the three detection methods were compared over the concentration range of 0.4–24 & 0.6–18 µg/band for the densitometric method, 0.4–24 & 2–24 µg/band for ImageJ built method and 0.8–20 & 5–20 µg/band for Color Picker built method for NAL and BUP, respectively. The methods were found to be appropriate for assaying both active drug substances in pure forms and combined in marketed pharmaceutical formulations. The excellent sustainability of densitometric and ImageJ-based methods enabled also the assessment of their dosage form content uniformity. The greenness and sustainability of the methods were assessed by three metric tools, namely Green Analytical Procedure Index (GAPI), Analytical GREEnness Metric Approach (AGREE), and White Analytical Chemistry (WAC). The assessments results confirmed the sustainability and superiority of the proposed methods in terms of sample treatment, waste mount, energy consumption, cost, and number of analyzed samples per an hour.

智能手机应用和软件技术的快速发展为分析检测技术带来了一个新时代。它将台式实验室方法转变为更简单的方法,这取决于成本效益、便携性和广泛使用的设备。在这项工作中,开发了两种基于智能手机摄像头检测和 ImageJ 桌面软件或 Color-Picker 智能手机应用程序的高效薄层色谱 (HPTLC) 方法,作为传统密度检测的替代技术。盐酸纳曲酮(NAL)和盐酸安非他酮(BUP)的混合物在 HPTLC 板上进行色谱分析,使用乙酸乙酯、甲醇、丙酮和冰醋酸(体积比为 3:6:1:0.5)作为显色系统。显色板在 203 纳米波长下扫描,进行密度分析,然后用改良的德拉根多夫试剂显色,并用智能手机的摄像头拍摄。拍摄的图像被上传到 ImageJ 软件或 Color-Picker 应用程序,以检测分离的斑点。对三种检测方法得出的结果进行了比较,NAL 和 BUP 的浓度范围分别为:密度计法 0.4-24 和 0.6-18 µg/band ;ImageJ 内置法 0.4-24 和 2-24 µg/band ;Color Picker 内置法 0.8-20 和 5-20 µg/band 。结果表明,这些方法既适用于检测纯活性药物物质,也适用于检测已上市药物制剂中的混合活性药物物质。基于密度计和 ImageJ 的方法具有极佳的可持续性,因此还能对其剂型的含量均匀性进行评估。绿色分析程序指数(GAPI)、绿色分析度量方法(AGREE)和白色分析化学(WAC)这三种度量工具对这些方法的绿色性和可持续性进行了评估。评估结果表明,在样品处理、废物处理、能耗、成本和每小时分析样品数量等方面,建议的方法具有可持续性和优越性。
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引用次数: 0
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BMC Chemistry
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