Kuwait Journal of Science最新文献_第6页

Fabrication of Cu-doped iron oxyhydroxide for phosphate removal: A comprehensive spectroscopic, equilibrium, and thermodynamic approach 制造用于去除磷酸盐的掺铜氧化铁：光谱、平衡和热力学综合方法

IF 1.2 4区综合性期刊 Q3 MULTIDISCIPLINARY SCIENCES

Kuwait Journal of Science

Pub Date : 2024-10-04 DOI: 10.1016/j.kjs.2024.100330

Mabkhoot Alsaiari , Muhammad Iqbal Zaman , Abdul Niaz , Sadullah Khan , Sania Bibi , Muhammad Ibrahim Khan , Rehmat Ali Khan , Jamie Morgan , Abdulrahman Faraj Alharbi

Phosphate remediation from natural and wastewater systems is of great importance, and the use of adsorption and ion exchange processes are efficient means for its decontamination. In this study, pure and Cu-doped iron oxyhydroxide was synthesized by the co-precipitation method and was successfully applied for the decontamination of phosphate from aqueous solutions. The solid sample was characterized using a surface area analyzer, scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), pH_iep, and Fourier transform infrared (FT-IR) spectroscopy. The results reveal that the surface area of iron oxyhydroxide increases from 35.1 m²/g to 126 m²/g with Cu ion doping, which may be due to the difference in ionic radii of Fe⁺³ (0.645 Å) vs. Cu⁺² (0.73 Å), thus creating crystal defects. The isoelectric point (pH_iep) for the Cu-doped sample was found to be 3.05 in 0.1M KNO₃ and decreased to 2.5 when treated with phosphate anions in solution. Elemental analyses confirmed by XPS indicated that 0.1% by weight Cu was incorporated into the doped iron oxyhydroxide, changing the overall surface parameters. The adsorption process was evaluated with different doses of Cu-doped iron oxyhydroxide, contact time, phosphate anion concentrations, and pH of solution over a range of temperatures (303–323K). The adsorption of phosphate increased with increasing phosphate anion concentrations and decrease with increase in temperature. Langmuir models fittedthe adsorption data well with a good correlation coefficient (R² = 0.99). The sorption maxima for pure iron oxyhydroxide were found to be 0.04 mmol/g at pH 3 and 303K. With Cu ion doping, sorption maxima increased elevenfold to 0.442 mmol g⁻¹ at 303K. Thermodynamic specifications indicated that the sorption process was spontaneous and endothermic in nature. Thermodynamic parameters were evaluated from the Langmuir constant X_m (mmol.g⁻¹) and B (L.mmol⁻¹). FT-IR analyses revealed that phosphate species were adsorbed via electrostatic interactions on the positive sites of the Cu-doped iron oxyhydroxide along with ion exchange mechanism on the surface of the solid.

对自然和废水系统中的磷酸盐进行修复具有重要意义，而使用吸附和离子交换过程是对其进行净化的有效手段。本研究采用共沉淀法合成了纯氧氢氧化铁和掺杂铜的氧氢氧化铁，并将其成功应用于水溶液中磷酸盐的净化。使用表面积分析仪、扫描电子显微镜（SEM）、X 射线光电子能谱（XPS）、pHiep 和傅立叶变换红外光谱（FT-IR）对固体样品进行了表征。结果表明，掺入 Cu 离子后，氢氧化铁的表面积从 35.1 平方米/克增加到 126 平方米/克，这可能是由于 Fe+3 的离子半径（0.645 Å）与 Cu+2 的离子半径（0.73 Å）不同，从而产生了晶体缺陷。掺铜样品的等电点（pHiep）在 0.1M KNO3 中为 3.05，在溶液中用磷酸盐阴离子处理后降至 2.5。经 XPS 确认的元素分析表明，掺杂氢氧化铁中含有 0.1% 重量的铜，从而改变了整体表面参数。在不同的温度（303-323K）范围内，用不同剂量的掺铜氧化铁、接触时间、磷酸盐阴离子浓度和溶液 pH 值对吸附过程进行了评估。磷酸盐的吸附量随着磷酸盐阴离子浓度的增加而增加，随着温度的升高而减少。Langmuir 模型与吸附数据拟合良好，相关系数为 (R2 = 0.99)。在 pH 值为 3 和 303K 时，纯氧化铁的吸附最大值为 0.04 mmol/g。掺入铜离子后，吸附最大值增加了 11 倍，在 303K 时达到 0.442 mmol g-1。热力学参数表明，吸附过程是自发的，具有内热性质。热力学参数是通过朗缪尔常数 Xm（mmol.g-1）和 B（L.mmol-1）来评估的。傅立叶变换红外分析表明，磷酸盐物种是通过静电作用吸附在掺铜氧化铁的正极位点上，同时在固体表面形成离子交换机制。

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引用次数: 0

Microwave-based gluconic acid-catalyzed extraction of chitin-glucan extract from industrial Aspergillus niger biomass with functional activities 基于微波的葡萄糖酸催化提取工业黑曲霉生物质中具有功能活性的几丁质-葡聚糖提取物

IF 1.2 4区综合性期刊 Q3 MULTIDISCIPLINARY SCIENCES

Kuwait Journal of Science

Pub Date : 2024-10-02 DOI: 10.1016/j.kjs.2024.100329

Carlos Neftali Cano-Gonzalez , Ena Deyla Bolaina-Lorenzo , Raul Rodriguez-Herrera , Cristobal N. Aguilar , Jesus A. Morlett-Chavez , Ana Lucia Gomez-Schouben , Rodrigo Macias-Garbett , Juan Carlos Contreras-Esquivel

Industrial Aspergillus niger biomass can be a valuable source of biopolymers with antioxidative and prebiotic properties. To achieve this proposal, ethanol extraction of soluble free compounds with antioxidant activity was separated from native biomass, and high-performance liquid chromatography/mass spectrometer (HPLC-MS) was further performed. Then, the pretreated biomass was submitted to microwave (MW) pressurized heating with a gluconic acid-catalyzed process. The yield of ethanol-isolated chitin-glucan extract was 4.09 ± 0.26 % (dry basis). The chitin-glucan chemical composition consisted of glucose (86.61 ± 0.69 % w/w) and amino-sugar (0.76 ± 0.03 % w/w). Spectroscopic and chromatographic methods confirmed the characterization of the chitin-glucan extract. The radical scavenging activity of the native, pretreated biomasses, chitin-glucan, and ethanol-soluble compounds by DPPH assay were 81, 20, 69, and 51%, respectively. The determination of the prebiotic activity by substrate-induced respiration (SIR) indicated production of 0.54 ± 0.02 and 0.44 ± 0.04 μg CO₂–C/g/h for Lactobacillus plantarum and Bifidobacterium lactis, respectively. The proposed extractive method using MW, an emerging technology and gluconic acid, is an eco-friendly process for obtaining chitin-glucan. This method does not generate chain deacetylation linear chitin. Chitin-glucan presents prebiotic and antioxidant activities, generating added value as a functional additive.

工业黑曲霉生物质可以成为具有抗氧化和益生特性的生物聚合物的宝贵来源。为了实现这一建议，研究人员从原生生物质中提取了具有抗氧化活性的可溶性游离化合物，并进一步进行了高效液相色谱/质谱（HPLC-MS）分析。然后，将预处理后的生物质进行微波（MW）加压加热，并采用葡萄糖酸催化工艺。乙醇分离甲壳素-葡聚糖提取物的产率为 4.09 ± 0.26 %（干基）。甲壳素-葡聚糖的化学成分包括葡萄糖（86.61 ± 0.69 % w/w）和氨基糖（0.76 ± 0.03 % w/w）。光谱和色谱法证实了甲壳素-葡聚糖提取物的特征。通过 DPPH 法测定，原生生物质、预处理生物质、甲壳素-葡聚糖和乙醇可溶性化合物的自由基清除活性分别为 81%、20%、69% 和 51%。通过底物诱导呼吸（SIR）测定益生元活性表明，植物乳杆菌和乳双歧杆菌分别产生了 0.54 ± 0.02 和 0.44 ± 0.04 μg CO2-C/g/h。所提议的提取方法使用了 MW（一种新兴技术）和葡萄糖酸，是一种获得甲壳素-葡聚糖的生态友好型工艺。这种方法不会产生脱乙酰化的线性甲壳素链。甲壳素-葡聚糖具有益生元和抗氧化活性，可作为功能添加剂产生附加值。

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引用次数: 0

Extremal values on the Kirchhoff index of the line graph of trees 树木线图的基尔霍夫指数极值

IF 1.2 4区综合性期刊 Q3 MULTIDISCIPLINARY SCIENCES

Kuwait Journal of Science

Pub Date : 2024-09-28 DOI: 10.1016/j.kjs.2024.100327

Muhammad Shoaib Sardar , Shou-Jun Xu , Xiang-Feng Pan

The computation of resistance distance and the Kirchhoff index is a classical problem that has been extensively investigated by numerous mathematicians, physicists, and scientists. Consider a simple connected graph

G

with vertex set

V (G)

and edge set

E (G)

. If we replace each edge of

G

with a resistor of 1 ohm resistance, we create an electrical network

N

; in that case, the distance between any two nodes between network

N

is called resistance distance. The Kirchhoff index is a mathematical term that quantifies the complexity of a graph; it is defined as the total resistance distance among each pair of vertices in

G

. The line graph

L_{G}

is constructed from

G

by swapping out the edges for vertices; in

L_{G}

, if two vertices share endpoints in

G

, then they are connected in

L_{G}

. In this study, extremal values for the Kirchhoff index of the line graph of trees are calculated. Further, we will also calculate the Kirchhoff index for the line graph of some special trees and establish the relationship between them.

电阻距离和基尔霍夫指数的计算是一个经典问题，已被众多数学家、物理学家和科学家广泛研究。考虑一个简单的连通图 G，其顶点集为 V(G)，边集为 E(G)。如果我们用电阻值为 1 欧姆的电阻器替换 G 的每条边，就会创建一个电网络 N；在这种情况下，网络 N 之间任意两个节点之间的距离称为电阻距离。基尔霍夫指数是量化图形复杂性的数学术语，它被定义为 G 中每对顶点之间的总电阻距离。线图 LG 是通过将 G 中的边替换为顶点而构建的；在 LG 中，如果两个顶点在 G 中共享端点，则它们在 LG 中是相连的。本研究将计算树线图的基尔霍夫指数极值。此外，我们还将计算一些特殊树的线图的基尔霍夫指数，并建立它们之间的关系。

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引用次数: 0

Solutions of the system of dual matrix equation AXB=B=BXA in two partial orders 二元矩阵方程 AXB=B=BXA 系统在两个部分阶中的解

IF 1.2 4区综合性期刊 Q3 MULTIDISCIPLINARY SCIENCES

Kuwait Journal of Science

Pub Date : 2024-09-28 DOI: 10.1016/j.kjs.2024.100325

Xiaoji Liu , Yuyan Chen , Hongxing Wang

In this paper, we consider the solutions of the system of dual matrix equation

A X B = B = B X A

in P-star partial order and D-star partial order, respectively. The solvability condition are obtained by applying the singular value decomposition (SVD) and the expression of general solutions to the dual matrix equations are provided. The special case in which

A = B

is discussed and the properties of

{1} -

dual generalized inverse are used to verify the accuracy of the explicit solution of dual matrix equation

B X B = B

. Finally, the explicit formula for the unique minimum-norm solution is given.

本文分别考虑双矩阵方程 AXB=B=BXA 系统在 P 星部分阶和 D 星部分阶的解。通过应用奇异值分解（SVD）得到了可解条件，并提供了对偶矩阵方程一般解的表达式。讨论了 A=B 的特殊情况，并利用 {1} 对偶广义逆的性质验证了对偶矩阵方程 BXB=B 的显解的准确性。最后，给出了唯一最小规范解的显式。

引用次数: 0

Detection of the most frequent sources of dust storms in Iraq during 2020–2023 using space tools 利用空间工具探测 2020-2023 年期间伊拉克最频繁的沙尘暴来源

IF 1.2 4区综合性期刊 Q3 MULTIDISCIPLINARY SCIENCES

Kuwait Journal of Science

Pub Date : 2024-09-26 DOI: 10.1016/j.kjs.2024.100328

Rafah R. Ismail , Saadiyah H. Halos , Bushra Q. Al-Abudi

Dust storms are typical in arid and semi-arid regions such as the Middle East; the frequency and severity of dust storms have grown dramatically in Iraq in recent years. This paper identifies the dust storm sources in Iraq using remotely sensed data from Meteosat-spinning enhanced visible and infrared imager (SEVIRI) bands. Extracted combined satellite images and simulated frontal dust storm trajectories, using the Hybrid Single Particle Lagrangian Integrated Trajectory (HYSPLIT) model, are used to identify the most influential sources in the Middle East and Iraq. Out of 132 dust storms in Iraq during 2020–2023, the most frequent occurred in the spring and summer. A dust source frequency percentage map (DSFPM) is generated using ArcGIS software. The regions located in Iraq, Saudi Arabia, Syria, and Jordan are the largest dust storm sources. New dust sources are identified in Iraq's southwestern and western regions, such as Al-Nukhaib, Wadi Hauran, and Sinjar, along with new sources in Saudi Arabia, Jordan, and Syria. The most common sources are concentrated in Iraq (55.31%), mainly in the Tigris and Euphrates basin, western desert, and Al-Jazeera region, followed by Syria (19.55%), Saudi Arabia (12.29%), and Jordan (11.73%). The highest dust storm source frequency in Iraq is found in the Al-Samawa desert's southern region (27.37%). Also, the highest frequency of dust sources from each country is determined. Knowing the origins and trajectories of dust storms will enhance treatments of these causes and their consequences on the environment and socio-economics of the region. It contributes to the support of specialised regional agencies to mitigate this phenomenon.

沙尘暴是中东等干旱和半干旱地区的典型现象；近年来，伊拉克沙尘暴的频率和严重程度急剧增加。本文利用气象卫星旋转增强可见光和红外成像仪（SEVIRI）波段的遥感数据确定伊拉克的沙尘暴源。利用混合单粒子拉格朗日综合轨迹模型（HYSPLIT）提取的卫星图像和模拟锋面沙尘暴轨迹，确定了中东和伊拉克最具影响力的沙尘暴源。在 2020-2023 年期间伊拉克发生的 132 次沙尘暴中，春季和夏季最为频繁。使用 ArcGIS 软件生成了沙尘源频率百分比地图（DSFPM）。位于伊拉克、沙特阿拉伯、叙利亚和约旦的地区是最大的沙尘暴源。在伊拉克西南部和西部地区（如 Al-Nukhaib、Wadi Hauran 和 Sinjar）发现了新的沙尘源，在沙特阿拉伯、约旦和叙利亚也发现了新的沙尘源。最常见的沙尘暴源集中在伊拉克（55.31%），主要分布在底格里斯河和幼发拉底河流域、西部沙漠和半岛地区，其次是叙利亚（19.55%）、沙特阿拉伯（12.29%）和约旦（11.73%）。伊拉克沙尘暴源频率最高的地区是萨马瓦沙漠南部地区（27.37%）。此外，还确定了每个国家沙尘暴源的最高频率。了解沙尘暴的起源和轨迹将有助于更好地处理这些原因及其对该地区环境和社会经济造成的后果。它有助于支持区域专门机构缓解这一现象。

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引用次数: 0

Spatiotemporal analysis of land use and land cover changes, LST and NDVI in Thatta district, Sindh, Pakistan 巴基斯坦信德省 Thatta 地区土地利用和土地覆被变化、LST 和 NDVI 的时空分析

IF 1.2 4区综合性期刊 Q3 MULTIDISCIPLINARY SCIENCES

Kuwait Journal of Science

Pub Date : 2024-09-24 DOI: 10.1016/j.kjs.2024.100326

Alizah Khan, Aamir Alamgir, Noor Fatima

The purpose of this work is to determine land-use and land-cover (LULC) patterns, land surface temperature (LST), and normalized difference vegetation index (NDVI) changes in Thatta district using Landsat data from 1991 to 2021 and evaluate the relationship between LST and NDVI. The research process employed the selection of the study area, data acquisition, preprocessing, and classification of remotely sensed images for the estimation of the land use land cover change (LULC), vegetation index (NDVI), and evaluation of LST using thermal bands in the Landsat dataset. The study revealed the area under built-up structures has increased from 1991 to 2021. Although the vegetation cover showed an increase, the bare soil showed a decreasing pattern, indicating a constant change in the LULC patterns in the region. The confusion matrix method for accuracy valuation of LULC data of 2021 revealed an overall accuracy of 88.24%, with a Kappa coefficient of 84.22%, while the Artificial Neural Network Multilayer Perceptron (ANN-MLP) model had a Kappa validation of 0.95 for 2021. The highest maximum temperature is observed for 2021, indicating a positive relationship between LST and built-up structures, while regression analysis found a negative correlation between LST and NDVI. This study provides a valuable monitoring framework to help resource managers develop strategies to manage land resources.

这项工作的目的是利用 1991 年至 2021 年的 Landsat 数据确定 Thatta 地区的土地利用和土地覆被（LULC）模式、地表温度（LST）和归一化差异植被指数（NDVI）的变化，并评估 LST 和 NDVI 之间的关系。研究过程包括选择研究区域、数据采集、预处理和遥感图像分类，以估算土地利用土地覆被变化（LULC）、植被指数（NDVI），并利用 Landsat 数据集中的热波段评估 LST。研究显示，1991 年至 2021 年期间，建筑结构覆盖面积有所增加。虽然植被覆盖面积有所增加，但裸露土壤却呈减少趋势，这表明该地区的土地利用、土地利用变化（LULC）模式在不断变化。采用混淆矩阵法对 2021 年的土地利用、土地利用变化和植被覆盖数据进行精度评估，结果显示总体精度为 88.24%，Kappa 系数为 84.22%，而人工神经网络多层感知器（ANN-MLP）模型在 2021 年的 Kappa 验证值为 0.95。2021 年的最高气温最高，表明 LST 与建筑结构之间存在正相关关系，而回归分析则发现 LST 与 NDVI 之间存在负相关关系。这项研究提供了一个宝贵的监测框架，可帮助资源管理人员制定土地资源管理战略。

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引用次数: 0

A new approach to K-nearest neighbors distance metrics on sovereign country credit rating 主权国家信用评级的 K-近邻距离度量新方法

IF 1.2 4区综合性期刊 Q3 MULTIDISCIPLINARY SCIENCES

Kuwait Journal of Science

Pub Date : 2024-09-19 DOI: 10.1016/j.kjs.2024.100324

Ali İhsan Çetin , Ali Hakan Büyüklü

This study introduces feature importance K-nearest neighbors (FIKNN), an innovative adaptation of the K-nearest neighbors (KNN) algorithm tailored for classifying sovereign country credit ratings. The primary objective is to enhance KNN's predictive accuracy by integrating a feature importance mechanism derived from the random forest algorithm, which prioritizes significant features and reduces the impact of less relevant ones, refining the distance computation within KNN. Utilizing a comprehensive dataset of sovereign credit ratings, the performance of FIKNN was assessed against traditional KNN using various feature sets and bootstrap samples. The FIKNN model consistently outperformed the standard KNN by approximately 1% in classification accuracy, attributed to the weighted distance metric adjusting feature influence based on importance. Key findings indicate that FIKNN effectively manages datasets with varying feature relevance and demonstrates a positive correlation between feature diversity and model performance. Future research will explore other distance metrics and refine the feature importance weighting mechanism to broaden FIKNN's applicability in diverse predictive tasks.

本研究介绍了特征重要性 K 近邻算法（FIKNN），这是对 K 近邻算法（KNN）的创新调整，专门用于主权国家信用评级分类。其主要目的是通过整合源自随机森林算法的特征重要性机制来提高 KNN 的预测准确性，该机制可优先考虑重要特征并减少不相关特征的影响，同时完善 KNN 中的距离计算。利用主权信用评级的综合数据集，使用各种特征集和自举样本对 FIKNN 和传统 KNN 的性能进行了评估。FIKNN 模型的分类准确率始终比标准 KNN 高出约 1%，这归功于根据重要性调整特征影响的加权距离度量。主要研究结果表明，FIKNN 能有效管理具有不同特征相关性的数据集，并证明特征多样性与模型性能之间存在正相关关系。未来的研究将探索其他距离度量和完善特征重要性加权机制，以扩大 FIKNN 在各种预测任务中的适用性。

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引用次数: 0

Identification of natural curcumins as potential dual inhibitors of PTP1B and α-glucosidase through experimental and computational study 通过实验和计算研究发现天然姜黄素是 PTP1B 和 α-葡萄糖苷酶的潜在双重抑制剂

IF 1.2 4区综合性期刊 Q3 MULTIDISCIPLINARY SCIENCES

Kuwait Journal of Science

Pub Date : 2024-09-13 DOI: 10.1016/j.kjs.2024.100312

Anh-Tuan Nguyen , Minh Quan Pham , Phi-Hung Nguyen , Dao Cuong To , Ngoc Quang Dang , The-Hung Nguyen , Huu-Tho Nguyen , Tien-Dung Nguyen , Khanh-Huyen Thi Pham , Manh-Hung Tran

Curcuma longa is a rich source of curcumin (1) and its major analogs, demethoxycurcumin (2), and bisdemethoxycurcumin (3), among the Curcuma species. In this study, curcumins (1–3) were purified from C. longa, and their inhibitory effects against protein tyrosine phosphatase 1B (PTP1B) and α-glucosidase enzymes were assayed. These compounds potential inhibited PTP1B and α-glucosidase activities with IC₅₀ values ranging from 37.8 to 72.6 μM, and 78.2–90.6 μM, respectively. In addition, density functional theory (DFT) accompanied by molecular docking (MD) were employed to analyze the ligand stability and the interaction of curcumins 1–3 with PTP1B and glucoside hydrolase proteins. The assay-based results and MD data obtained showed a high correlation, suggesting that the deterioration of enzyme activity caused by the distortion of the structural conformation of PTP1B and glucoside hydrolase may be related to the arrangement of amino acids in the protein structure. Our findings reveal the significant role of methoxylation in the variation of inhibitory effects of these curcumins against PTP1B and α-glucosidase. These in vitro and in silico activities of curcumins (1–3) against PTP1B and glucoside hydrolase have been examined and reported for the first time.

姜黄是姜黄属植物中姜黄素（1）及其主要类似物去甲氧基姜黄素（2）和双去甲氧基姜黄素（3）的丰富来源。本研究从姜黄中纯化了姜黄素（1-3），并检测了它们对蛋白酪氨酸磷酸酶 1B （PTP1B）和α-葡萄糖苷酶的抑制作用。这些化合物对 PTP1B 和 α-葡萄糖苷酶活性的潜在抑制作用的 IC50 值分别为 37.8 至 72.6 μM 和 78.2 至 90.6 μM。此外，还采用密度泛函理论（DFT）和分子对接理论（MD）分析了配体的稳定性以及姜黄素 1-3 与 PTP1B 和葡萄糖苷水解酶蛋白的相互作用。化验结果和 MD 数据显示出很高的相关性，表明 PTP1B 和葡糖苷水解酶结构构象的扭曲导致酶活性的降低可能与蛋白质结构中氨基酸的排列有关。我们的研究结果表明，甲氧基化在这些姜黄素对 PTP1B 和 α-葡萄糖苷酶抑制作用的变化中起着重要作用。这些姜黄素（1-3）对 PTP1B 和葡糖苷水解酶的体外和硅学活性是首次研究和报道。

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引用次数: 0

Mixture design as an innovative tool to optimize the antioxidant and antibacterial activity of moroccan essential oils: Clinopodium nepeta, Ruta montana, and Dittrichia viscosa 混合物设计是优化摩洛哥精油抗氧化和抗菌活性的创新工具：麝香石竹、麝香芦塔和麝香菊

IF 1.2 4区综合性期刊 Q3 MULTIDISCIPLINARY SCIENCES

Kuwait Journal of Science

Pub Date : 2024-09-12 DOI: 10.1016/j.kjs.2024.100317

Nesrine Benkhaira , Mouhcine Fadil , Naoufal El Hachlafi , Rachid Flouchi , Mohammed Lachkar , Saad Ibnsouda Koraichi , Kawtar Fikri-Benbrahim

This investigation is intended to demonstrate the synergistic, antibacterial, and antioxidant activity produced by the combination of essential oils (EOs) from Moroccan Clinopodium nepeta (CNEO), Ruta montana (RMEO), and Dittrichia viscosa (DVEO) EOs. The phytochemistry profile, the antibacterial effect and the antioxidant ability of EOs were assessed separately. Then, an augmented-simplex-centroid design was used to optimize the antibacterial activity of EOs formulations against Escherichia coli (E. coli) and Micrococcus luteus (M. luteus). The mixture design was also used to maximize the radical scavenging activity and the ferric reducing antioxidant power. The results of this study revealed that the optimal combination against E. coli conformed to 25% RMEO, 50% CNEO, and 25% DVEO, while the optimal mixture estimated against M. luteus was adjusted by the binary combination of 36% RMEO and 64% CNEO. Furthermore, the optimal association expected for DPPH inhibition is 37% RMEO, 40% CNEO, and 23% DVEO, while the formulation of 30% RMEO, 38% CNEO, and 32% DVEO presented the maximal mixture to obtain the highest ferric reducing power. These data showed the effectiveness of EOs mixtures against resistant bacteria and their promising employment as natural antioxidant agents in foods.

这项研究旨在证明摩洛哥麝香草精油（CNEO）、孟加拉麝香草精油（RMEO）和粘麝香草精油（DVEO）的组合所产生的协同、抗菌和抗氧化活性。分别评估了 EO 的植物化学成分、抗菌效果和抗氧化能力。然后，采用增强-复数-中心设计来优化 EO 制剂对大肠杆菌（E. coli）和黄体微球菌（M. luteus）的抗菌活性。混合设计还用于最大限度地提高自由基清除活性和铁还原抗氧化能力。研究结果表明，针对大肠杆菌的最佳组合为 25% RMEO、50% CNEO 和 25% DVEO，而针对黄体微球菌的最佳混合物则由 36% RMEO 和 64% CNEO 的二元组合调整。此外，抑制 DPPH 的最佳组合是 37% 的 RMEO、40% 的 CNEO 和 23% 的 DVEO，而 30% 的 RMEO、38% 的 CNEO 和 32% 的 DVEO 的配方是获得最高铁还原力的最大混合物。这些数据显示了环氧乙烷混合物对抗性细菌的有效性，以及在食品中用作天然抗氧化剂的前景。

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引用次数: 0

Design, synthesis, and structural investigations of novel (S)-amide derivatives as promising ACE inhibitors 新型(S)-酰胺衍生物作为有前途的 ACE 抑制剂的设计、合成和结构研究

IF 1.2 4区综合性期刊 Q3 MULTIDISCIPLINARY SCIENCES

Kuwait Journal of Science

Pub Date : 2024-09-12 DOI: 10.1016/j.kjs.2024.100313

Aisha Saddiqa , Cenk A. Andac , Osman Çakmak , Iqtrab Babar , Faiza Akhtar

Novel derivatives of potential angiotensin converting enzyme (ACE-I) inhibitors (compounds 5a-e) were synthesized by reacting homophthalic anhydride with methyl esters of L-amino acids (L-isoleucine, L-phenylalanine, L-tyrosine, L-methionine, and L-serine). This reaction resulted in yields of 85% for compound 5a, 83% for compound 5b, 84% for compound 5c, 80% for compound 5d, and 85% for compound 5e. All the synthesized compounds were characterized by 1D and 2D NMR methods. In silico ADME properties of compounds 5a-e conform to Lipinski's drug rules. The in silico toxicological determination of the synthesized compounds suggest that compound 5a exhibits significant potential for adverse effects, such as causing hormonal imbalances. In comparison, the remaining compounds 5b-c demonstrate a lower risk profile. In silico biological activities of compounds 5a-e in the active site of ACE-I were determined by docking, which were then compared to the FDA approved antihypertensive drugs enalalapril and lisinopril. Docking studies revealed that compound 5b (ΔG^comp = −8.851 kcal/mol) possesses the greatest binding affinity in the Zn²⁺ binding site of ACE-I compared to those of lisinoprilat (ΔG^comp = −8.066 kcal/mol) and enalapril (ΔG^comp = −7.187 kcal/mol), strongly suggesting a great potential to be a lead candidate for novel antihypertensive drug development.

通过均苯二甲酸酐与 L-氨基酸（L-异亮氨酸、L-苯丙氨酸、L-酪氨酸、L-蛋氨酸和 L-丝氨酸）的甲酯反应，合成了潜在的血管紧张素转换酶（ACE-I）抑制剂的新型衍生物（化合物 5a-e）。该反应产生的化合物 5a 的收率为 85%，化合物 5b 的收率为 83%，化合物 5c 的收率为 84%，化合物 5d 的收率为 80%，化合物 5e 的收率为 85%。所有合成的化合物都通过一维和二维核磁共振方法进行了表征。化合物 5a-e 的硅学 ADME 特性符合 Lipinski 药物规则。对合成化合物进行的硅学毒理学测定表明，化合物 5a 有可能产生严重的不良反应，如导致荷尔蒙失调。相比之下，其余化合物 5b-c 的风险较低。通过对接，确定了 5a-e 化合物在 ACE-I 活性位点上的硅学生物活性，然后与美国食品及药物管理局批准的降压药依那普利和赖诺普利进行了比较。对接研究显示，与赖新普利（ΔGcomp = -8.066 kcal/mol）和依那普利（ΔGcomp = -7.187 kcal/mol）相比，化合物 5b （ΔGcomp = -8.851 kcal/mol）在 ACE-I 的 Zn2+ 结合位点上具有最大的结合亲和力，这有力地表明了其作为新型抗高血压药物开发的先导候选化合物的巨大潜力。

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引用次数: 0