Kuwait Journal of Science最新文献

{"title":"Fabrication of Cu-doped iron oxyhydroxide for phosphate removal: A comprehensive spectroscopic, equilibrium, and thermodynamic approach","authors":"Mabkhoot Alsaiari ,&nbsp;Muhammad Iqbal Zaman ,&nbsp;Abdul Niaz ,&nbsp;Sadullah Khan ,&nbsp;Sania Bibi ,&nbsp;Muhammad Ibrahim Khan ,&nbsp;Rehmat Ali Khan ,&nbsp;Jamie Morgan ,&nbsp;Abdulrahman Faraj Alharbi","doi":"10.1016/j.kjs.2024.100330","DOIUrl":"10.1016/j.kjs.2024.100330","url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":17848,"journal":{"name":"Kuwait Journal of Science","volume":"52 1","pages":"Article 100330"},"PeriodicalIF":1.2,"publicationDate":"2024-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142527181","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Microwave-based gluconic acid-catalyzed extraction of chitin-glucan extract from industrial Aspergillus niger biomass with functional activities","authors":"Carlos Neftali Cano-Gonzalez ,&nbsp;Ena Deyla Bolaina-Lorenzo ,&nbsp;Raul Rodriguez-Herrera ,&nbsp;Cristobal N. Aguilar ,&nbsp;Jesus A. Morlett-Chavez ,&nbsp;Ana Lucia Gomez-Schouben ,&nbsp;Rodrigo Macias-Garbett ,&nbsp;Juan Carlos Contreras-Esquivel","doi":"10.1016/j.kjs.2024.100329","DOIUrl":"10.1016/j.kjs.2024.100329","url":null,"abstract":"<div><div>Industrial <em>Aspergillus niger</em> 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 <em>Lactobacillus plantarum</em> and <em>Bifidobacterium lactis</em>, 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.</div></div>","PeriodicalId":17848,"journal":{"name":"Kuwait Journal of Science","volume":"52 1","pages":"Article 100329"},"PeriodicalIF":1.2,"publicationDate":"2024-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142426678","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Extremal values on the Kirchhoff index of the line graph of trees","authors":"Muhammad Shoaib Sardar ,&nbsp;Shou-Jun Xu ,&nbsp;Xiang-Feng Pan","doi":"10.1016/j.kjs.2024.100327","DOIUrl":"10.1016/j.kjs.2024.100327","url":null,"abstract":"<div><div>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 <span><math><mi>G</mi></math></span> with vertex set <span><math><mrow><mi>V</mi><mrow><mo>(</mo><mi>G</mi><mo>)</mo></mrow></mrow></math></span> and edge set <span><math><mrow><mi>E</mi><mrow><mo>(</mo><mi>G</mi><mo>)</mo></mrow></mrow></math></span>. If we replace each edge of <span><math><mi>G</mi></math></span> with a resistor of 1 ohm resistance, we create an electrical network <span><math><mi>N</mi></math></span>; in that case, the distance between any two nodes between network <span><math><mi>N</mi></math></span> 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 <span><math><mi>G</mi></math></span>. The line graph <span><math><msub><mrow><mi>L</mi></mrow><mrow><mi>G</mi></mrow></msub></math></span> is constructed from <span><math><mi>G</mi></math></span> by swapping out the edges for vertices; in <span><math><msub><mrow><mi>L</mi></mrow><mrow><mi>G</mi></mrow></msub></math></span>, if two vertices share endpoints in <span><math><mi>G</mi></math></span>, then they are connected in <span><math><msub><mrow><mi>L</mi></mrow><mrow><mi>G</mi></mrow></msub></math></span>. 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.</div></div>","PeriodicalId":17848,"journal":{"name":"Kuwait Journal of Science","volume":"52 1","pages":"Article 100327"},"PeriodicalIF":1.2,"publicationDate":"2024-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142426681","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Solutions of the system of dual matrix equation AXB=B=BXA in two partial orders","authors":"Xiaoji Liu ,&nbsp;Yuyan Chen ,&nbsp;Hongxing Wang","doi":"10.1016/j.kjs.2024.100325","DOIUrl":"10.1016/j.kjs.2024.100325","url":null,"abstract":"<div><div>In this paper, we consider the solutions of the system of dual matrix equation <span><math><mrow><mi>A</mi><mi>X</mi><mi>B</mi><mo>=</mo><mi>B</mi><mo>=</mo><mi>B</mi><mi>X</mi><mi>A</mi></mrow></math></span> 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 <span><math><mrow><mi>A</mi><mo>=</mo><mi>B</mi></mrow></math></span> is discussed and the properties of <span><math><mrow><mrow><mo>{</mo><mn>1</mn><mo>}</mo></mrow><mo>−</mo></mrow></math></span>dual generalized inverse are used to verify the accuracy of the explicit solution of dual matrix equation <span><math><mrow><mi>B</mi><mi>X</mi><mi>B</mi><mo>=</mo><mi>B</mi></mrow></math></span>. Finally, the explicit formula for the unique minimum-norm solution is given.</div></div>","PeriodicalId":17848,"journal":{"name":"Kuwait Journal of Science","volume":"52 1","pages":"Article 100325"},"PeriodicalIF":1.2,"publicationDate":"2024-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142426680","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Detection of the most frequent sources of dust storms in Iraq during 2020–2023 using space tools","authors":"Rafah R. Ismail ,&nbsp;Saadiyah H. Halos ,&nbsp;Bushra Q. Al-Abudi","doi":"10.1016/j.kjs.2024.100328","DOIUrl":"10.1016/j.kjs.2024.100328","url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":17848,"journal":{"name":"Kuwait Journal of Science","volume":"52 1","pages":"Article 100328"},"PeriodicalIF":1.2,"publicationDate":"2024-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142359297","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Spatiotemporal analysis of land use and land cover changes, LST and NDVI in Thatta district, Sindh, Pakistan","authors":"Alizah Khan,&nbsp;Aamir Alamgir,&nbsp;Noor Fatima","doi":"10.1016/j.kjs.2024.100326","DOIUrl":"10.1016/j.kjs.2024.100326","url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":17848,"journal":{"name":"Kuwait Journal of Science","volume":"52 1","pages":"Article 100326"},"PeriodicalIF":1.2,"publicationDate":"2024-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142328190","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A new approach to K-nearest neighbors distance metrics on sovereign country credit rating","authors":"Ali İhsan Çetin ,&nbsp;Ali Hakan Büyüklü","doi":"10.1016/j.kjs.2024.100324","DOIUrl":"10.1016/j.kjs.2024.100324","url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":17848,"journal":{"name":"Kuwait Journal of Science","volume":"52 1","pages":"Article 100324"},"PeriodicalIF":1.2,"publicationDate":"2024-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2307410824001494/pdfft?md5=55572646c4f89d3ed102077815f910a3&pid=1-s2.0-S2307410824001494-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142310409","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Identification of natural curcumins as potential dual inhibitors of PTP1B and α-glucosidase through experimental and computational study","authors":"Anh-Tuan Nguyen ,&nbsp;Minh Quan Pham ,&nbsp;Phi-Hung Nguyen ,&nbsp;Dao Cuong To ,&nbsp;Ngoc Quang Dang ,&nbsp;The-Hung Nguyen ,&nbsp;Huu-Tho Nguyen ,&nbsp;Tien-Dung Nguyen ,&nbsp;Khanh-Huyen Thi Pham ,&nbsp;Manh-Hung Tran","doi":"10.1016/j.kjs.2024.100312","DOIUrl":"10.1016/j.kjs.2024.100312","url":null,"abstract":"<div><div><em>Curcuma longa</em> is a rich source of curcumin (<strong>1</strong>) and its major analogs, demethoxycurcumin (<strong>2</strong>), and bisdemethoxycurcumin (<strong>3</strong>), among the <em>Curcuma</em> species. In this study, curcumins (<strong>1</strong>–<strong>3</strong>) were purified from <em>C. longa</em>, and their inhibitory effects against protein tyrosine phosphatase 1B (PTP1B) and <em>α</em>-glucosidase enzymes were assayed. These compounds potential inhibited PTP1B and <em>α</em>-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 <strong>1</strong>–<strong>3</strong> 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 <em>in vitro</em> and <em>in silico</em> activities of curcumins (<strong>1</strong>–<strong>3</strong>) against PTP1B and glucoside hydrolase have been examined and reported for the first time.</div></div>","PeriodicalId":17848,"journal":{"name":"Kuwait Journal of Science","volume":"52 1","pages":"Article 100312"},"PeriodicalIF":1.2,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2307410824001378/pdfft?md5=9bae7b840812647cd745450f1e09d6c1&pid=1-s2.0-S2307410824001378-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142310413","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Mixture design as an innovative tool to optimize the antioxidant and antibacterial activity of moroccan essential oils: Clinopodium nepeta, Ruta montana, and Dittrichia viscosa","authors":"Nesrine Benkhaira ,&nbsp;Mouhcine Fadil ,&nbsp;Naoufal El Hachlafi ,&nbsp;Rachid Flouchi ,&nbsp;Mohammed Lachkar ,&nbsp;Saad Ibnsouda Koraichi ,&nbsp;Kawtar Fikri-Benbrahim","doi":"10.1016/j.kjs.2024.100317","DOIUrl":"10.1016/j.kjs.2024.100317","url":null,"abstract":"<div><p>This investigation is intended to demonstrate the synergistic, antibacterial, and antioxidant activity produced by the combination of essential oils (EOs) from Moroccan <em>Clinopodium nepeta</em> (CNEO), <em>Ruta montana</em> (RMEO), and <em>Dittrichia viscosa</em> (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 <em>Escherichia coli</em> (<em>E. coli</em>) and <em>Micrococcus luteus (M. luteus</em>). 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 <em>E. coli</em> conformed to 25% RMEO, 50% CNEO, and 25% DVEO, while the optimal mixture estimated against <em>M. luteus</em> was adjusted by the binary combination of 36% RMEO and 64% CNEO. Furthermore, the optimal association expected for DPPH inhibition is 37% RMEO<em>,</em> 40% CNEO<em>,</em> and 23% DVEO, while the formulation of 30% RMEO<em>,</em> 38% CNEO<em>,</em> 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.</p></div>","PeriodicalId":17848,"journal":{"name":"Kuwait Journal of Science","volume":"52 1","pages":"Article 100317"},"PeriodicalIF":1.2,"publicationDate":"2024-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2307410824001421/pdfft?md5=0a852999573fb93e52f43c0090722010&pid=1-s2.0-S2307410824001421-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142232676","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Design, synthesis, and structural investigations of novel (S)-amide derivatives as promising ACE inhibitors","authors":"Aisha Saddiqa ,&nbsp;Cenk A. Andac ,&nbsp;Osman Çakmak ,&nbsp;Iqtrab Babar ,&nbsp;Faiza Akhtar","doi":"10.1016/j.kjs.2024.100313","DOIUrl":"10.1016/j.kjs.2024.100313","url":null,"abstract":"<div><p>Novel derivatives of potential angiotensin converting enzyme (ACE-I) inhibitors (compounds <strong>5a-e</strong>) 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 <strong>5a</strong>, 83% for compound <strong>5b</strong>, 84% for compound <strong>5c</strong>, 80% for compound <strong>5d</strong>, and 85% for compound <strong>5e</strong>. All the synthesized compounds were characterized by 1D and 2D NMR methods. <em>In silico</em> ADME properties of compounds 5a-e conform to Lipinski's drug rules. The <em>in silico</em> 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. <em>In silico</em> 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 <strong>5b</strong> (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.</p></div>","PeriodicalId":17848,"journal":{"name":"Kuwait Journal of Science","volume":"52 1","pages":"Article 100313"},"PeriodicalIF":1.2,"publicationDate":"2024-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S230741082400138X/pdfft?md5=e492a879102cd71c0a83510b64ad4834&pid=1-s2.0-S230741082400138X-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142173123","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}