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Mechanistics of pH-Dependent Sulfmyoglobin Formation: Spin Control and His64 Proton Relay pH 依赖性硫代血红蛋白的形成机制:自旋控制和 His64 质子中继
IF 3 4区 化学
Journal of Chemistry Pub Date : 2024-02-21 DOI: 10.1155/2024/4244579
Angel D. Rodriguez-Mackenzie, Lysmarie Santos-Velazquez, Héctor D. Arbelo-Lopez, Troy Wymore, Juan Lopez-Garriga
{"title":"Mechanistics of pH-Dependent Sulfmyoglobin Formation: Spin Control and His64 Proton Relay","authors":"Angel D. Rodriguez-Mackenzie, Lysmarie Santos-Velazquez, Héctor D. Arbelo-Lopez, Troy Wymore, Juan Lopez-Garriga","doi":"10.1155/2024/4244579","DOIUrl":"https://doi.org/10.1155/2024/4244579","url":null,"abstract":"The chemistry of hydrogen sulfide (H<sub>2</sub>S) has been directed towards physiologically relevant hemeproteins, including myoglobin, hemoglobin, and other similar proteins. Despite substantial efforts, there remains a need to elucidate the mechanism and identify the species involved in the reaction between oxy-hemeproteins and H<sub>2</sub>S. Here, we summarize both our experimental data and computational modeling results revealing the mechanisms by which sulfmyoglobin (sulfMb) and sulfhemoglobin (sulfHb) are formed. Our experimental data at pH 7.4 reveal differences in intensity between sulfMb and sulfHb chromophores in the 620 nm charge transfer region. This behavior could be attributed to the incomplete reaction of tetrameric oxy-Hb with H<sub>2</sub>S, where not all heme groups form sulfheme. The data also show that, for the reaction of oxy-myoglobin (oxy-Mb) and H<sub>2</sub>S, the 622 nm charge transfer band increases in intensity from a pH of 6.6 to 5.0. This increase is attributed to the presence of the heme pocket distal His64<sub><i>εδ</i></sub>, which is positively charged, resulting in an elevated yield of sulfMb formation compared to the mono-protonated tautomer, His64<i>ε</i>. Computational hybrid QM/MM methods support the conclusion, indicating that oxy-Mb His64<sub><i>εδ</i></sub> (pH 5.0) reacts with H<sub>2</sub>S in the triplet state, favored by −31.0 kcal/mol over the singlet His64<i>ε</i> (pH 6.6) species. The phenomenon is facilitated by a hydrogen bonding network within the heme pocket, between His64<sub><i>εδ</i></sub>, heme Fe(II)O<sub>2</sub>, and H<sub>2</sub>S. The results establish an energetically favored quantitative mechanism to produce sulfMb (−69.1 kcal/mol) from the reactions of oxy-Mb and H<sub>2</sub>S. Curiously, the mechanism between met-aquo Mb, H<sub>2</sub>O<sub>2</sub>, and H<sub>2</sub>S shows similar reaction pathways and leads to sulfheme formation (−135.3 kcal/mol). The energetic barrier towards intermediate Cpd-0 is the limiting step in sulfheme formation for both systems. ‬Both mechanisms show that the thiyl radical, HS<sup>•</sup>, is the species attacking the <i>β</i>-<i>β</i> double bond of heme pyrrole B, leading to the sulfheme structure.","PeriodicalId":15348,"journal":{"name":"Journal of Chemistry","volume":"134 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139927517","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
Selective mPGES-1 Inhibitor Ameliorated Adjuvant-Induced Arthritis in the Rat Model 选择性 mPGES-1 抑制剂可改善佐剂诱发的大鼠关节炎模型
IF 3 4区 化学
Journal of Chemistry Pub Date : 2024-02-13 DOI: 10.1155/2024/5531519
Min Ji Kim, Hwi-Ho Lee, Choi Kim, Ja Yeon Lee, Kyung-Sook Chung, Kyung-Tae Lee, Jae Yeol Lee
{"title":"Selective mPGES-1 Inhibitor Ameliorated Adjuvant-Induced Arthritis in the Rat Model","authors":"Min Ji Kim, Hwi-Ho Lee, Choi Kim, Ja Yeon Lee, Kyung-Sook Chung, Kyung-Tae Lee, Jae Yeol Lee","doi":"10.1155/2024/5531519","DOIUrl":"https://doi.org/10.1155/2024/5531519","url":null,"abstract":"Endogenous prostaglandin E<sub>2</sub> (PGE<sub>2</sub>) plays an important role in maintaining the homeostasis conditions. However, the overexpression of PGE<sub>2</sub> in response to various inflammatory stimulations is an important target of anti-inflammatory drugs. Both inducible COX-2 (cyclooxygenase-2) and mPGES-1 (microsomal prostaglandin E<sub>2</sub> synthase-1) enzymes are responsible for the inflammatory overexpressed PGE<sub>2</sub> production. Among them, mPGES-1 is regarded as a more promising ideal target for anti-inflammatory drugs without the gastrointestinal and cardiovascular side effects. As our continuous research for the discovery of novel mPGES-1 inhibitors, we have characterized MPO-0144 as a selective mPGES-1 inhibitor with a selectivity index of &gt;270 over COX-1 and &gt;25 over COX-2, respectively. Herein, we evaluated the anti-inflammatory effect of MPO-0144 in an adjuvant-induced arthritis rat model. MPO-0144 attenuated the inflammatory responses without severe gastrointestinal side effects and organ toxicities. These overall data suggest a possibility that MPO-0144 downregulates PGE<sub>2</sub> production by potent mPGES-1 and weak COX-2 inhibitory activities, thus attenuating the paw swelling in AIA (adjuvant-induced arthritis) rat models. MPO-0144 also exhibited favorable ADMET profiles. However, MPO-0144 did not show any inhibitory effects on human mPGES-1 enzyme at a high concentration. Therefore, MPO-0144 represents a valuable pharmacological tool for the study of regulation of inducible mPGES-1 in an inflammatory arthritis rat model.","PeriodicalId":15348,"journal":{"name":"Journal of Chemistry","volume":"30 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139768183","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
Antibacterial and Antioxidant Activities of Triterpenoids and Cyclic 1,7-Diarylheptanoids from the Stem Bark of Myrica salicifolia: A Combined Experimental and Computational Study 从盐肤木茎皮中提取的三萜类化合物和环 1,7-二芳基庚酸类化合物的抗菌和抗氧化活性:实验与计算相结合的研究
IF 3 4区 化学
Journal of Chemistry Pub Date : 2024-02-12 DOI: 10.1155/2024/2013446
Abraham Dilnesa Gashaw, Kibrom Gebreheiwot Bedane, Taye B. Demissie, Japheth O. Ombito, Estifanos Ele Yaya, Mekonnen Abebayehu Desta
{"title":"Antibacterial and Antioxidant Activities of Triterpenoids and Cyclic 1,7-Diarylheptanoids from the Stem Bark of Myrica salicifolia: A Combined Experimental and Computational Study","authors":"Abraham Dilnesa Gashaw, Kibrom Gebreheiwot Bedane, Taye B. Demissie, Japheth O. Ombito, Estifanos Ele Yaya, Mekonnen Abebayehu Desta","doi":"10.1155/2024/2013446","DOIUrl":"https://doi.org/10.1155/2024/2013446","url":null,"abstract":"<i>Myrica</i><i>salicifolia</i> A Rich (Myricaceae) is a tree growing in Central and East Africa. Traditionally, the plant is used to treat malaria, respiratory disorders, inflammations, and infections. A new compound, 3<i>β</i>-O-trans-caffeoylisomyricadiol (7), was isolated from MeOH : CHCl<sub>3</sub> (2 : 1) extract of the stem bark of <i>Myrica salicifolia</i> along with seven known compounds, namely, myricanone (<b>1</b>), myricanol (<b>2</b>), myricanol-11-<i>O</i>-<i>β</i>-D-xylopyranoside (<b>3</b>), taraxerone (<b>4</b>), taraxerol (<b>5</b>), myricadiol (<b>6</b>), and methyl-<i>β</i>-D-glucopyranoside (<b>8</b>). This is the first report of the isolation of taraxerene-type triterpenes from this plant. The structures were determined by a comprehensive analysis of 1D/2D NMR spectroscopy, HR-MS, and by comparison with literature data. The compounds showed a wide range of DPPH scavenging activities from very weak (IC<sub>50</sub> value = 282.61 <i>μ</i>M) to very strong (IC<sub>50</sub> = 13.48 <i>μ</i>M). Antibacterial activities of the compounds were evaluated using the disk diffusion agar method, where some of the compounds showed modest antibacterial activities against <i>S. pyogenes</i> and <i>S. aureus</i> at 250 <i>μ</i>g/mL. Compounds <b>2</b>, <b>3</b>, and <b>7</b> were assessed for their <i>in silico</i> molecular docking analysis. The lowest binding affinity for compound <b>7</b> was found to be −7.26 to −10.35 kcal/mol against PqsA protein of <i>P. aeruginosa</i>, pyruvate kinase (PK) enzyme of <i>S</i>. <i>aureus</i>, LuxS protein of <i>S. pyogenes</i>, and DNA gyrase B of <i>E.</i> coli, which showed better binding affinity compared to the standard drug ampicillin (−7.36 to −8.03 kcal/mol) and ciprofloxacin (−6.19 to −6.83 kcal/mol). <i>In silico</i> ADMET predictions revealed that compounds <b>3</b> and <b>8</b> met all the requirements for pharmacokinetic properties.","PeriodicalId":15348,"journal":{"name":"Journal of Chemistry","volume":"5 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139768184","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
Characterization of Gold Nanoparticles Synthesized with Zingiber zerumbet Extracts 用浙贝母提取物合成的金纳米粒子的表征
IF 3 4区 化学
Journal of Chemistry Pub Date : 2024-02-07 DOI: 10.1155/2024/1358495
Wayne C. Liao, Collin S. Liao, Yu-Chen Lin, Ching-Yi Lien
{"title":"Characterization of Gold Nanoparticles Synthesized with Zingiber zerumbet Extracts","authors":"Wayne C. Liao, Collin S. Liao, Yu-Chen Lin, Ching-Yi Lien","doi":"10.1155/2024/1358495","DOIUrl":"https://doi.org/10.1155/2024/1358495","url":null,"abstract":"Gold nanoparticles have been used as drug carriers and imaging reagents. The plant extract-capped gold nanoparticles provide better properties than chemically synthesized gold nanoparticles. In this study, <i>Zingiber zerumbet </i>extract-mediated green production of gold nanoparticles (Z. <i>zerumbet</i>@Au NPs) was established. Based on the UV-visible spectroscopy and transmission electron microscope (TEM) results, most <i>Z. zerumbet</i>@Au NPs were spherical. When more <i>Z. zerumbet</i> extracts were added, more spherical nanoparticles were formed. The hydrodynamic size changed slightly along with time, and the average size was approximately 170 nm. Capping of <i>Z. zerumbet</i> extract on the surface of gold nanoparticles was confirmed by Fourier transform infrared spectroscopy (FTIR). In general, phenolic compounds or flavonoid compounds were considered to be the reducing agent. However, zerumbone was identified as the reducing agent in this study. The resulting oxidized products were characterized by high-performance liquid chromatography-mass spectrometry (HPLC-MS). As a result, the solvent was proven to be involved in nanoparticle synthesis. Overall, Z zerumbet@Au NPs showed great potential to be used in cosmetic- or biomedicine-related fields.","PeriodicalId":15348,"journal":{"name":"Journal of Chemistry","volume":"37 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139768182","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
Oil Palm Biomass Sap-Rotten Rice as a Source to Remove Metal Ions and Generate Electricity as By-Products through Microbial Fuel Cell Technology 以油棕生物质汁液-烂稻米为原料,通过微生物燃料电池技术去除金属离子并将其作为副产品发电
IF 3 4区 化学
Journal of Chemistry Pub Date : 2024-02-06 DOI: 10.1155/2024/5570011
Anoud Saud Alshammari, Ghada Mohamed Aleid, Alamri Rahmah Dhahawi Ahmad, Asma D. Alomari, Shehu Sa’ad Abdullahi, Rania Edrees Adam Mohammad
{"title":"Oil Palm Biomass Sap-Rotten Rice as a Source to Remove Metal Ions and Generate Electricity as By-Products through Microbial Fuel Cell Technology","authors":"Anoud Saud Alshammari, Ghada Mohamed Aleid, Alamri Rahmah Dhahawi Ahmad, Asma D. Alomari, Shehu Sa’ad Abdullahi, Rania Edrees Adam Mohammad","doi":"10.1155/2024/5570011","DOIUrl":"https://doi.org/10.1155/2024/5570011","url":null,"abstract":"Microbial fuel cell (MFC) is a new and interesting technology that can be used to treat wastewater without using electricity. The current research focuses on electron generation, which is one of the technique’s major challenges. According to the latest literature, the study was planned to successfully remove the metals from artificial wastewater at high concentrations and generate electricity. On average, after 18 days of operation, it offered 610 mV with 1000 ῼ constant external resistance. The internal resistance was found to be 520 ῼ. The achieved power density was 3.164 mW/m<sup>2</sup> at an external resistance of 1000 ῼ. The achieved removal efficiencies of Pb<sup>2+</sup>, Cd<sup>2+</sup>, Cr<sup>3+</sup>, and Ni<sup>2+</sup> were 83.67%, 84.10%, 84.55%, and 95.99%, respectively. The operation lasted for 25 days. The cyclic voltameter studies show that there is a gradual oxidation rate of organic substances, while on day 25, the removal efficiency reached its maximum. The specific capacitance was found to be high between days 15 and 20, i.e., 0.0000540 F/g. It also indicated that biofilm was stable around day 18. Furthermore, the biological characterization also demonstrated that MFC operation was very smooth throughout the process, even at high concentrations (100 mg/L) of metal ions. Finally, there is the MFC method, as well as some new challenges and future recommendations.","PeriodicalId":15348,"journal":{"name":"Journal of Chemistry","volume":"19 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139768181","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 and Antitubercular Evaluation of Diverse Glycosylated Ureas from D-Glucose 从 D-葡萄糖合成多种糖基化脲类并进行抗结核评价
IF 3 4区 化学
Journal of Chemistry Pub Date : 2024-02-02 DOI: 10.1155/2024/8709672
Neetu Tripathi, Vinod K. Tiwari
{"title":"Synthesis and Antitubercular Evaluation of Diverse Glycosylated Ureas from D-Glucose","authors":"Neetu Tripathi, Vinod K. Tiwari","doi":"10.1155/2024/8709672","DOIUrl":"https://doi.org/10.1155/2024/8709672","url":null,"abstract":"<i>N</i>, <i>N</i>-disubstituted glycosylated ureas have been synthesized in good-to-excellent yields by 1,4-conjugate addition of amines to glycosylated olefinic esters followed by reaction of resulting glycosyl <i>β</i>-amino esters with diisocyanates. The developed sugar-based molecules were well characterized by extensive standard spectroscopic analysis including NMR (<sup>1</sup>H, <sup>13</sup>C, and DEPT), IR, MS, and elemental analysis and were screened for their biological activity against <i>Mycobacterium tuberculosis</i> (<i>M. Tb.</i>), where some of them displayed potent antitubercular activity. The molecules have been designed keeping in view the well-known inhibitors of the enzymes involved in the biosynthesis of mycobacterial cell wall polymers and may be further explored as lead molecules for the successful development of a potential antitubercular drug candidate.","PeriodicalId":15348,"journal":{"name":"Journal of Chemistry","volume":"22 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-02-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139668752","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
HPLC Method Development and Validation for the Determination of Apixaban and Clopidogrel in Novel Fixed-Dose Combination Tablets 用于测定新型固定剂量复方片剂中阿哌沙班和氯吡格雷的高效液相色谱方法开发与验证
IF 3 4区 化学
Journal of Chemistry Pub Date : 2024-01-25 DOI: 10.1155/2024/2675736
Ni’meh Al-Shami, Hani Naseef, Ramzi Moqadi, Feras Kanaze
{"title":"HPLC Method Development and Validation for the Determination of Apixaban and Clopidogrel in Novel Fixed-Dose Combination Tablets","authors":"Ni’meh Al-Shami, Hani Naseef, Ramzi Moqadi, Feras Kanaze","doi":"10.1155/2024/2675736","DOIUrl":"https://doi.org/10.1155/2024/2675736","url":null,"abstract":"A simple, fast, and accurate high-performance liquid chromatographic (HPLC) method is developed, optimized, and validated for a fixed-dose combination of apixaban (APX) and clopidogrel (CLOP) tablets according to ICH guidelines. Chromatographic separation of the drugs was performed on a BDS Hypersil C<sub>18</sub> (4.6 <svg height=\"6.01072pt\" style=\"vertical-align:-0.04980993pt\" version=\"1.1\" viewbox=\"-0.0498162 -5.96091 7.75925 6.01072\" width=\"7.75925pt\" xmlns=\"http://www.w3.org/2000/svg\" xmlns:xlink=\"http://www.w3.org/1999/xlink\"><g transform=\"matrix(.013,0,0,-0.013,0,0)\"></path></g></svg> 150 mm, 5 <i>μ</i>m), with acetonitrile (ACN) and trifluoroacetic acid (TFA) in the ratio 48 : 52 (v/v) as a mobile phase, at a flow rate of 0.9 ml/min., injection volume of 5 <i>μ</i>L, and column temperature 45°C. The proposed method was linear over the level 25–200% for a concentration of APX 5 <i>μ</i>g/ml and CLOP 75 <i>μ</i>g/ml (<i>R</i><sup>2</sup> &gt; 0.999). The detection limit for APX and CLOP was found to be 0.3465 and 3.8496 <i>μ</i>g/ml, whereas the quantification limit was 1.0499 and 11.6656 <i>μ</i>g/ml, respectively. The recovery was more than 99% using the standard addition method. The developed method was found to be specific, accurate, precise, and robust against changes in column temperature (±5°C) and mobile phase composition (±5% ACN); hence, it can be used for the determination of APX and CLOP in the fixed-dose combination tablets.","PeriodicalId":15348,"journal":{"name":"Journal of Chemistry","volume":"54 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139561780","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
Analysis of the Influence of Different Processing Methods on the Main Effective Components in Oviductus Ranae by High-Performance Liquid Chromatography with Diode Array Detector 利用带二极管阵列检测器的高效液相色谱法分析不同加工方法对拉尼氏输卵管中主要有效成分的影响
IF 3 4区 化学
Journal of Chemistry Pub Date : 2024-01-23 DOI: 10.1155/2024/3524367
Yang Xu, Xianwen Yue, Jihong Chi, Huailei Yang, Ying Wang, Yongsheng Wang, Peng Yu, Huiwei Bao
{"title":"Analysis of the Influence of Different Processing Methods on the Main Effective Components in Oviductus Ranae by High-Performance Liquid Chromatography with Diode Array Detector","authors":"Yang Xu, Xianwen Yue, Jihong Chi, Huailei Yang, Ying Wang, Yongsheng Wang, Peng Yu, Huiwei Bao","doi":"10.1155/2024/3524367","DOIUrl":"https://doi.org/10.1155/2024/3524367","url":null,"abstract":"<i>Oviductus Ranae</i> (OR) is one of the “treasures of Changbai Mountain” in China. It is used clinically for the treatment of infirmity after illness, fatigued spirit, cough, hemoptysis, and so forth. In this study, a simple and sensitive high-performance liquid chromatography-diode array detector (HPLC-DAD) method was developed for the simultaneous determination of five main effective components (1-methyl hydantoin, estradiol, cholesterol, 7-keto-cholesterol, and 4-cholesten-3-one) in OR and its different processed products. The results indicated that these five components showed good linear relationships within their own concentration ranges along with coefficients of determination ≥0.9996. Average recoveries ranged from 97.67% to 100.06%, with RSDs of 1.45%–1.99%. The proposed method was found to be simple, accurate, and stable, which provided an effective analytical method for quality control and evaluation of OR and its different processed products.","PeriodicalId":15348,"journal":{"name":"Journal of Chemistry","volume":"33 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139561629","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
Development of Thiazolidinone-Based Pyrazine Derivatives: Synthesis, Molecular Docking Simulation, and Bioevaluation for Anti-Alzheimer and Antibacterial Activities 开发基于噻唑烷酮的吡嗪衍生物:合成、分子对接模拟以及抗老年痴呆和抗菌活性的生物评估
IF 3 4区 化学
Journal of Chemistry Pub Date : 2024-01-22 DOI: 10.1155/2024/8426930
Uzma Jehangir, Shoaib Khan, Rafaqat Hussain, Yousaf Khan, Farhan Ali, Asma Sardar, Samina Aslam, Mozhgan Afshari
{"title":"Development of Thiazolidinone-Based Pyrazine Derivatives: Synthesis, Molecular Docking Simulation, and Bioevaluation for Anti-Alzheimer and Antibacterial Activities","authors":"Uzma Jehangir, Shoaib Khan, Rafaqat Hussain, Yousaf Khan, Farhan Ali, Asma Sardar, Samina Aslam, Mozhgan Afshari","doi":"10.1155/2024/8426930","DOIUrl":"https://doi.org/10.1155/2024/8426930","url":null,"abstract":"It is well recognized that heterocyclic compounds have exceptional biomedical applications, which has led scientists to become increasingly interested in their use in this field in the recent past. It is the aim of this study, using a multistep method based on thiazolidinone derivative synthesis, to synthesize thiazolidinone derivatives derived from pyrazine molecules (<b>1</b>–<b>12</b>). As a result of analyzing 1H-NMR, 13C-NMR, and HREI-MS data, the structures of these derivatives were determined. The minimum inhibitory concentration (MIC) of these drugs was also determined alongside the donepezil (IC<sub>50</sub> = 10.10 ± 0.10 <i>µ</i>M) to determine their potential as anti-Alzheimer agents. Among the screened derivatives, <b>1</b> (IC<sub>50</sub> = 4.10 ± 0.20 <i>µ</i>M), <b>2</b> (IC<sub>50</sub> = 2.20 ± 0.20 <i>µ</i>M)<b>, 4</b> (IC<sub>50</sub> = 2.30 ± 0.20 <i>µ</i>M), <b>5</b> (IC<sub>50</sub> = 5.80 ± 0.30 <i>µ</i>M), <b>6</b> (IC<sub>50</sub> = 6.30 ± 0.20 <i>µ</i>M), <b>8</b> (IC<sub>50</sub> = 5.20 ± 0.10 <i>µ</i>M), <b>9</b> (IC<sub>50</sub> = 5.20 ± 0.40 <i>µ</i>M), <b>10</b> (IC<sub>50</sub> = 8.30 ± 0.40 <i>µ</i>M), and <b>11</b> (IC<sub>50</sub> = 8.10 ± 0.70 <i>µ</i>M) showed potent activity. In addition, the synthesized moieties were screened against <i>E. coli</i> to determine whether there were any antimicrobial properties. It was found that most of the compounds were more potent inhibitors of bacterial growth in comparison to streptomycin, the reference drug. There have been several molecular docking experiments conducted to gain a deeper understanding of how these compounds interact with the active sites of enzymes to gain a greater understanding of their functional mechanisms.","PeriodicalId":15348,"journal":{"name":"Journal of Chemistry","volume":"10 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139516606","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
Fabrication of Silk Fibroin Film with Strong Anticoagulant Property from the Synergy of Deep Eutectic Solvents and UV-Light Irradiation 利用深共晶溶剂和紫外光照射的协同作用制备具有强抗凝血特性的蚕丝纤维膜
IF 3 4区 化学
Journal of Chemistry Pub Date : 2024-01-22 DOI: 10.1155/2024/5580782
Chunyan Yu, Meiling Pu, Qiuyang Chen, Shitao Yu, Lu Li
{"title":"Fabrication of Silk Fibroin Film with Strong Anticoagulant Property from the Synergy of Deep Eutectic Solvents and UV-Light Irradiation","authors":"Chunyan Yu, Meiling Pu, Qiuyang Chen, Shitao Yu, Lu Li","doi":"10.1155/2024/5580782","DOIUrl":"https://doi.org/10.1155/2024/5580782","url":null,"abstract":"As a biological macromolecule, silk fibroin (SF) has great application potential in anticoagulant. However, its complex molecular structure leads to its poor solubility, which limits the application of SF. In this study, a novel SF film with strong anticoagulant properties was fabricated through the synergistic effect of LiBr deep eutectic solvents (DESs) and UV-light irradiation. Under the optimum conditions, the plasma recalcification time of SF film was 182 s, the hemolysis rate was 3.93%, and the dynamic coagulation time remained at a high level up to 60 min. The synergistic effect of UV-light and DES can promote the enhancement of hydrophilicity and the decrease of surface roughness of SF films, and thus the anticoagulant properties of the films were enhanced. The structure change, wettability, and roughness of SF films were characterized by XRD, FTIR, contact angle, and AFM. In the meantime, the wavelength of the UV-light and the irradiation time have an effect on the anticoagulant properties of the SF films. Furthermore, the improvement of the anticoagulant properties of SF films exhibits good universality for different LiBr DESs. The study provides a new direction for the preparation of strong anticoagulation SF films, as well as its application in life sciences.","PeriodicalId":15348,"journal":{"name":"Journal of Chemistry","volume":"32 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139516594","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}
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