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Effect of perturbations on dantrolene - A DFT treatise 扰动对丹曲林的影响 - DFT论文
Pub Date : 2024-07-22 DOI: 10.34198/ejcs.11324.457470
L. Türker
Dantrolene and an isomer of dantrolene which is obtained by a pair of centric perturbations (carbon to nitrogen replacement in N-N=CH moiety) are considered within the constraints of density functional theory at the level of B3LYP/6-31++G(d,p). Dantrolene is a skeletal muscle relaxant which interferes with the release of calcium ion from the sarcoplasmic reticulum.Both of the isomeric structures of present interest have exothermic heat of formation values and favorable Gibbs free energy of formation values. They are electronically stable as well. The perturbation results in a more exothermic and more favorable isomer than dantrolene. It is also electronically more stable than the parent structure. Various quantum chemical data have been collected and discussed including IR and UV-VIS spectra.
在 B3LYP/6-31++G(d,p) 密度泛函理论的约束下,对丹曲林以及通过一对中心扰动(N-N=CH 分子中的碳氮置换)得到的丹曲林异构体进行了研究。丹曲林是一种骨骼肌松弛剂,它能干扰钙离子从肌浆网中的释放。目前感兴趣的两种异构体结构都具有放热的形成热值和有利的吉布斯形成自由能值。它们的电子稳定性也很好。扰动产生的异构体比丹曲林更放热、更有利。它的电子稳定性也高于母体结构。我们收集并讨论了各种量子化学数据,包括红外光谱和紫外-可见光谱。
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引用次数: 0
Effects and remediation of heavy metals contamination in soil and vegetables from different areas: A review 不同地区土壤和蔬菜中重金属污染的影响和补救措施:综述
Pub Date : 2024-07-14 DOI: 10.34198/ejcs.11324.445456
Musa Yahaya Abubakar, A. A. Kaugama, Aasegh Torhile Japhet, Hyelalibiya Ataitiya, Kabiru Bashir Ahmad, Shamsu Abdullah Idris, Ansar Bilyaminu Adam
Heavy metals are non-biodegradable and thus persist in the environment, potentially infiltrating the food chain via crop plants and accumulating in the human body through biomagnification. Due to their toxic nature, heavy metal poisoning poses a severe threat to human health and the environment. Consuming vegetables contaminated with heavy metals can lead to increased accumulation of these metals in the human body. This review discusses the risks of heavy metal contamination in various areas, as reported in some research studies, and the implications for human health.Data obtained from several journals indicated that levels of lead (Pb) and cadmium (Cd) in vegetables were generally within permissible limits, though cadmium concentrations were found to be low in some studies. High concentrations of lead (Pb) can affect metabolic functions, growth, and photosynthetic activities. Cadmium (Cd) levels, which are lower than the permissible limit of 0.2 mg kg−1 set by WHO, can lead to chromosomal aberrations and sister chromatid exchanges in cells. Zinc (Zn) levels were within permissible limits except in lettuce and spinach in some findings. Low zinc content in vegetables impacts human health, plant health, and agricultural productivity. Addressing zinc deficiency requires integrated approaches such as soil management, crop biofortification, and dietary diversification. Ensuring adequate zinc levels is essential for improving public health and achieving sustainable agricultural practices.Addressing heavy metal contamination in vegetables requires a combination of remediation and preventive strategies. Implementing soil and water management practices can mitigate these risks and ensure the safe production of vegetables.
重金属不可生物降解,因此会在环境中持续存在,有可能通过作物植物渗入食物链,并通过生物放大作用在人体内积累。由于其毒性,重金属中毒对人类健康和环境构成严重威胁。食用受重金属污染的蔬菜会增加这些金属在人体内的积累。从一些期刊上获得的数据表明,蔬菜中的铅(Pb)和镉(Cd)含量一般在允许范围内,但在一些研究中发现镉的浓度较低。高浓度的铅(Pb)会影响代谢功能、生长和光合作用。镉(Cd)含量低于世卫组织规定的 0.2 毫克/千克的允许上限,会导致细胞染色体畸变和姐妹染色单体交换。除莴苣和菠菜外,其他蔬菜的锌(Zn)含量均在允许范围内。蔬菜中锌含量低会影响人类健康、植物健康和农业生产力。解决锌缺乏问题需要采取综合方法,如土壤管理、作物生物强化和膳食多样化。确保充足的锌含量对于改善公众健康和实现可持续农业实践至关重要。解决蔬菜中的重金属污染问题需要将补救和预防策略相结合。实施土壤和水管理措施可以降低这些风险,确保蔬菜的安全生产。
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引用次数: 0
A novel transamination reaction in a murexide-like sequence for caffeine detection 一种用于咖啡因检测的新型类木质素序列转氨酶反应
Pub Date : 2024-07-14 DOI: 10.34198/ejcs.11324.437444
F. Sánchez-Viesca, Reina Gómez
This communication is a theoretical organic chemistry study on the Hammarsten test for caffeine. He used chlorine water and ammonium hydroxide; a violet colour indicates presence of caffeine. Since a derivative of ammonium purpurate is formed, the assay has been considered a murexide test. However, there are several important variants. The original murexide test for uric acid employs diluted nitric acid; the five-member ring in uric acid molecule is an imidazolone whereas in caffeine it is an imidazole. This difference alters the reaction starting site. Uric acid has no substituents, caffeine presents three methyl groups. The methyl al N-7 is an impediment for purpuric acid formation since a primary amine is required in order to react with a carbonyl group and form a double bond. So, assisted ammonolysis is invoked since ammonium purpurate is formed. This chemical deportment is explained by reaction of the methylamine at N-7 with the very reactive central carbonyl group in alloxan. A concerted mechanism takes place: ammonia displaces the nitrogen of the hemiaminal, a nitrogen-carbon double bond is formed with concomitant separation of hydroxyl ion. The methylimino group at alloxan is hydrated and protonation of the carbinolamine restores alloxan molecule and separation of methylamine.
这篇通讯是关于哈马斯滕咖啡因测试的理论有机化学研究。他使用了氯水和氢氧化铵;呈紫色表示存在咖啡因。由于形成了紫酸铵的衍生物,该试验一直被认为是一种脲氧化物试验。不过,还有几种重要的变体。尿酸的原始金霉素检测法采用的是稀硝酸;尿酸分子中的五元环是咪唑环,而咖啡因分子中的五元环是咪唑环。这一差异改变了反应的起始位置。尿酸没有取代基,而咖啡因含有三个甲基。甲基 N-7 是紫苏酸形成的一个障碍,因为需要一个伯胺才能与羰基反应并形成双键。因此,由于形成了紫酸铵,所以需要辅助氨解。N-7 位的甲胺与阿脲中活性极高的中心羰基发生反应,从而解释了这种化学性质。这是一种协同机制:氨取代了半氨基的氮,形成了氮碳双键,同时分离出羟基离子。阿脲上的甲基亚氨基被水合,氨基乙醇质子化后恢复阿脲分子并分离出甲基胺。
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引用次数: 0
The Fav-Jerry Distribution: Another Member in the Lindley Class with Applications 法夫-杰里分布:林德利类应用的又一成员
Pub Date : 2024-06-11 DOI: 10.34198/ejms.14424.793816
Divine-Favour N. Ekemezie, Okechukwu J. Obulezi
In this paper, we designed another one-parameter distribution using a mixture of exponential and gamma distributions. This new distribution is unique among other members of the Lindley class because the qunatile function has a closed-functional form hence lending itself to analytical study. This distribution is named Fav-Jerry after the names of the authors. The statistical properties and point estimation using some non-Bayesian methods were studied. We deploy tow real datasets to demonstrate the usefulness of the new model. The real data applications using data sets on mortality rate and failure rate in a particular airplane showed that the proposed model fits well compared to its competitors, therefore, the Fav-Jerry distribution is superior to Two parameter Chris-Jerry(TPCJ), Chris-Jerry, Exponentiated Inverted Exponential distribution, and Weibull distributions and then parametric plots showing the histogram, CDF, survival and TTT plots gotten from both data sets are displayed.
在本文中,我们利用指数分布和伽马分布的混合物设计了另一种单参数分布。这种新的分布在林德利分布的其他成员中是独一无二的,因为它的波动函数是一个封闭函数形式,因此适合于分析研究。这种分布以作者的名字命名为 Fav-Jerry。我们研究了它的统计特性以及使用一些非贝叶斯方法进行的点估计。我们使用了两个真实数据集来证明新模型的实用性。使用特定飞机的死亡率和故障率数据集进行的真实数据应用表明,与竞争对手相比,所提出的模型拟合得很好,因此,Fav-Jerry 分布优于两参数克里斯-杰里分布(TPCJ)、克里斯-杰里分布、幂指数倒指数分布和 Weibull 分布,然后显示了从两个数据集得到的直方图、CDF、存活率和 TTT 图等参数图。
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引用次数: 0
The mechanism of Fleury test for morphine 弗勒里吗啡试验的机制
Pub Date : 2024-06-09 DOI: 10.34198/ejcs.11324.379384
F. Sánchez-Viesca, Reina Gómez
The test under study is due to M. Fleury. He used morphine dissolved, at room temperature, in 1/20 N sulphuric acid; added some lead superoxide (lead dioxide), stirred for 8 min., let stand 4 min; the water-clear liquid was separated, and a drop of ammonia was added. A brown colour occurs immediately. These experimental data indicate not a fast reaction, but a rather complex mechanism. In this communication a reaction mechanism is provided for the first time. Protonated lead dioxide is the reactive species which on interaction with the phenol group in morphine forms a mixed ortho-plumbate. Protonation of this ester does not favor further reaction. However, reaction with a second reactive species is favourable for a push-pull seven-member reaction mechanism. Enolization of the dienone formed restores aromaticity. Protonation of the Pb=O double bond in the obtained intermediate promotes a 7-atom concerted mechanism. 2,3-Dioxomorphine is formed along with an oxide hydrate that yields water and two molecules of plumbous oxide.
正在研究的试验是由弗勒里先生(M. Fleury)完成的。他使用吗啡在室温下溶解在 1/20 N 的硫酸中;加入一些过氧化铅(二氧化铅),搅拌 8 分钟,静置 4 分钟;分离出水状透明液体,滴入一滴氨水。立即出现棕色。这些实验数据表明反应速度并不快,但反应机理相当复杂。本文首次提供了反应机理。质子化的二氧化铅是一种活性物质,它与吗啡中的苯酚基发生作用后会形成一种混合的正庚酸酯。这种酯的质子化不利于进一步反应。不过,与第二种反应物的反应有利于推拉式七元反应机制。形成的二烯酮烯醇化后恢复了芳香性。得到的中间体中 Pb=O 双键的质子化促进了七原子协同机制。2,3-二氧吗啡与氧化物水合物同时生成,产生水和两分子氧化铂。
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引用次数: 0
Clofibrate isomers, their corresponding acids and anions and interaction of the anions with zinc cation - A DFT treatise 氯贝特异构体、其相应的酸和阴离子以及阴离子与锌阳离子的相互作用 - DFT论文
Pub Date : 2024-03-14 DOI: 10.34198/ejcs.11224.211229
L. Türker
Clofibrate is a lipid-lowering ester used for controlling the high cholesterol and triacylglyceride levels in the blood. In the present study, clofibrate isomers, their corresponding acids and carboxylate anions have been considered within the constraints of density functional theory at the level of B3LYP/6-31++G(d,p). Also, interactions of some of those species with the zinc(II) cation have been considered. Various quantum chemical data, including the UV-VIS spectra, have been collected and discussed. All the species considered possess favorable thermo chemical values and they are electronically stable. All the clofibrate isomers and the carboxylate anions of them strongly interact with the zinc cation affecting some properties of them.
氯贝特是一种降血脂酯,用于控制血液中的高胆固醇和三酰甘油水平。本研究在 B3LYP/6-31++G(d,p)密度泛函理论的约束下,对氯贝特异构体、其相应的酸和羧酸阴离子进行了研究。此外,还考虑了其中一些物种与锌(II)阳离子的相互作用。收集并讨论了各种量子化学数据,包括紫外-可见光谱。所研究的所有物种都具有良好的热化学值,而且它们在电子上是稳定的。所有氯贝特异构体及其羧酸阴离子都会与锌阳离子发生强烈的相互作用,从而影响它们的某些特性。
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引用次数: 0
Interaction of biotin and oxybiotin with magnesium dication. A DFT treatment 生物素和氧生物素与二价镁的相互作用。DFT 处理
Pub Date : 2024-02-11 DOI: 10.34198/ejcs.11224.199210
L. Türker
The present computational study, considers the perturbational effect of magnesium cation on two biologically important molecules, biotin and oxybiotin within the restrictions of density functional theory at the level of B3LYP/6-31++G(d,p). The results reveal that both of the composite molecules have exothermic heat of formations and favorable Gibbs free energy of formation values at the standard state. They are electronically stable. Various quantum chemical data accompanying the considered perturbation have been collected and discussed including UV-VIS spectra. Both the HOMO and LUMO energies of oxybiotin+Mg+2 composite have been lowered down at unequal extents as compared to the biotin+Mg+2 composite in such a way that interfrontier molecular orbital energy gap value of it is much greater than the respective value of biotin+Mg+.
本计算研究在 B3LYP/6-31++G(d,p)密度泛函理论的限制下,考虑了镁阳离子对生物素和氧生物素这两种重要生物分子的扰动效应。结果表明,这两种复合分子在标准状态下都具有放热的形成热和有利的吉布斯形成自由能值。它们在电子上是稳定的。我们收集并讨论了与所考虑的扰动相关的各种量子化学数据,包括紫外-可见光谱。与生物素+Mg+2 复合物相比,氧生物素+Mg+2 复合物的 HOMO 能和 LUMO 能都有不同程度的降低,因此其前沿分子轨道能隙值远远大于生物素+Mg+的相应值。
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引用次数: 0
Interaction of biotin and oxybiotin with magnesium dication. A DFT treatment 生物素和氧生物素与二价镁的相互作用。DFT 处理
Pub Date : 2024-02-11 DOI: 10.34198/ejcs.11224.199210
L. Türker
The present computational study, considers the perturbational effect of magnesium cation on two biologically important molecules, biotin and oxybiotin within the restrictions of density functional theory at the level of B3LYP/6-31++G(d,p). The results reveal that both of the composite molecules have exothermic heat of formations and favorable Gibbs free energy of formation values at the standard state. They are electronically stable. Various quantum chemical data accompanying the considered perturbation have been collected and discussed including UV-VIS spectra. Both the HOMO and LUMO energies of oxybiotin+Mg+2 composite have been lowered down at unequal extents as compared to the biotin+Mg+2 composite in such a way that interfrontier molecular orbital energy gap value of it is much greater than the respective value of biotin+Mg+.
本计算研究在 B3LYP/6-31++G(d,p)密度泛函理论的限制下,考虑了镁阳离子对生物素和氧生物素这两种重要生物分子的扰动效应。结果表明,这两种复合分子在标准状态下都具有放热的形成热和有利的吉布斯形成自由能值。它们在电子上是稳定的。我们收集并讨论了与所考虑的扰动相关的各种量子化学数据,包括紫外-可见光谱。与生物素+Mg+2 复合物相比,氧生物素+Mg+2 复合物的 HOMO 能和 LUMO 能都有不同程度的降低,因此其前沿分子轨道能隙值远远大于生物素+Mg+的相应值。
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引用次数: 0
Morphological and mechanical properties of chitosan/cellulose nanofibrils/aspirin polymer nanocomposite films 壳聚糖/纤维素纳米纤维/阿司匹林聚合物纳米复合膜的形态和机械特性
Pub Date : 2024-02-06 DOI: 10.34198/ejcs.11224.189197
Omolade Ojo, F. P. Andrew, Abubakar H. Idris, J. M. Yelwa
This study examined the mechanical properties of composite films composed of chitosan, cellulose nanofibrils, and aspirin. This biomaterial has promising characteristics and holds potential for various applications. The composite material, which was synthesised using precise fabrication techniques, consists of chitosan as a biocompatible substrate, cellulose nanofibrils for enhancing structural integrity, and aspirin for additional therapeutic benefits. The composite material exhibited increased tensile strength, tensile modulus, and elongation at break. The experimental results demonstrate that the tensile strength and tensile modulus exhibit an upward trend as the loading of cellulose nanofibrils (CNFs) increases. This observation suggests a synergistic improvement in mechanical robustness, which can be attributed to the combined effects of chitosan and CNFs. A reduction in elongation at break was seen as the loading of CNFs increased. The adaptability of the material is further emphasised by its tensile modulus and elongation at break. This study presents opportunities for the development of sustainable packaging materials, as the biodegradable properties of chitosan and cellulose are in line with current environmental priorities. The composite films composed of chitosan, cellulose nanofibrils, and aspirin demonstrate a notable combination of mechanical robustness and therapeutic properties. This research establishes the foundation for future attempts in biomaterial design by introducing a versatile composite that has the potential to significantly influence various sectors, including materials science and healthcare.
本研究考察了由壳聚糖、纳米纤维素和阿司匹林组成的复合薄膜的机械性能。这种生物材料具有良好的特性,并具有多种应用潜力。这种复合材料是利用精确的制造技术合成的,由壳聚糖作为生物相容性基质,纳米纤维素用于增强结构的完整性,阿司匹林则具有额外的治疗功效。这种复合材料的拉伸强度、拉伸模量和断裂伸长率都有所提高。实验结果表明,随着纤维素纳米纤维负载量的增加,拉伸强度和拉伸模量呈上升趋势。这一观察结果表明,壳聚糖和 CNFs 的共同作用可协同改善机械稳健性。随着 CNF 负载的增加,断裂伸长率也有所降低。材料的拉伸模量和断裂伸长率进一步强调了材料的适应性。这项研究为开发可持续包装材料提供了机遇,因为壳聚糖和纤维素的生物可降解特性符合当前的环保重点。由壳聚糖、纤维素纳米纤维和阿司匹林组成的复合薄膜展示了机械坚固性和治疗特性的显著结合。这项研究为生物材料设计的未来尝试奠定了基础,它引入了一种多功能复合材料,有可能对材料科学和医疗保健等各个领域产生重大影响。
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引用次数: 0
Morphological and mechanical properties of chitosan/cellulose nanofibrils/aspirin polymer nanocomposite films 壳聚糖/纤维素纳米纤维/阿司匹林聚合物纳米复合膜的形态和机械特性
Pub Date : 2024-02-06 DOI: 10.34198/ejcs.11224.189197
Omolade Ojo, F. P. Andrew, Abubakar H. Idris, J. M. Yelwa
This study examined the mechanical properties of composite films composed of chitosan, cellulose nanofibrils, and aspirin. This biomaterial has promising characteristics and holds potential for various applications. The composite material, which was synthesised using precise fabrication techniques, consists of chitosan as a biocompatible substrate, cellulose nanofibrils for enhancing structural integrity, and aspirin for additional therapeutic benefits. The composite material exhibited increased tensile strength, tensile modulus, and elongation at break. The experimental results demonstrate that the tensile strength and tensile modulus exhibit an upward trend as the loading of cellulose nanofibrils (CNFs) increases. This observation suggests a synergistic improvement in mechanical robustness, which can be attributed to the combined effects of chitosan and CNFs. A reduction in elongation at break was seen as the loading of CNFs increased. The adaptability of the material is further emphasised by its tensile modulus and elongation at break. This study presents opportunities for the development of sustainable packaging materials, as the biodegradable properties of chitosan and cellulose are in line with current environmental priorities. The composite films composed of chitosan, cellulose nanofibrils, and aspirin demonstrate a notable combination of mechanical robustness and therapeutic properties. This research establishes the foundation for future attempts in biomaterial design by introducing a versatile composite that has the potential to significantly influence various sectors, including materials science and healthcare.
本研究考察了由壳聚糖、纳米纤维素和阿司匹林组成的复合薄膜的机械性能。这种生物材料具有良好的特性,并具有多种应用潜力。这种复合材料是利用精确的制造技术合成的,由壳聚糖作为生物相容性基质,纳米纤维素用于增强结构的完整性,阿司匹林则具有额外的治疗功效。这种复合材料的拉伸强度、拉伸模量和断裂伸长率都有所提高。实验结果表明,随着纤维素纳米纤维负载量的增加,拉伸强度和拉伸模量呈上升趋势。这一观察结果表明,壳聚糖和 CNFs 的共同作用可协同改善机械稳健性。随着 CNF 负载的增加,断裂伸长率也有所降低。材料的拉伸模量和断裂伸长率进一步强调了材料的适应性。这项研究为开发可持续包装材料提供了机遇,因为壳聚糖和纤维素的生物可降解特性符合当前的环保重点。由壳聚糖、纤维素纳米纤维和阿司匹林组成的复合薄膜展示了机械坚固性和治疗特性的显著结合。这项研究为生物材料设计的未来尝试奠定了基础,它引入了一种多功能复合材料,有可能对材料科学和医疗保健等各个领域产生重大影响。
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引用次数: 0
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Earthline Journal of Chemical Sciences
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