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Effect of perturbations on dantrolene - A DFT treatise 扰动对丹曲林的影响 - DFT论文
Earthline Journal of Chemical Sciences Pub Date : 2024-07-22 DOI: 10.34198/ejcs.11324.457470
L. Türker
{"title":"Effect of perturbations on dantrolene - A DFT treatise","authors":"L. Türker","doi":"10.34198/ejcs.11324.457470","DOIUrl":"https://doi.org/10.34198/ejcs.11324.457470","url":null,"abstract":"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.\u0000\u0000Both 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.","PeriodicalId":507232,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":"18 15","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141817107","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
Earthline Journal of Chemical Sciences 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
{"title":"Effects and remediation of heavy metals contamination in soil and vegetables from different areas: A review","authors":"Musa Yahaya Abubakar, A. A. Kaugama, Aasegh Torhile Japhet, Hyelalibiya Ataitiya, Kabiru Bashir Ahmad, Shamsu Abdullah Idris, Ansar Bilyaminu Adam","doi":"10.34198/ejcs.11324.445456","DOIUrl":"https://doi.org/10.34198/ejcs.11324.445456","url":null,"abstract":"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.\u0000\u0000Data 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.\u0000\u0000Addressing 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.","PeriodicalId":507232,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":"54 12","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141649914","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
Earthline Journal of Chemical Sciences Pub Date : 2024-07-14 DOI: 10.34198/ejcs.11324.437444
F. Sánchez-Viesca, Reina Gómez
{"title":"A novel transamination reaction in a murexide-like sequence for caffeine detection","authors":"F. Sánchez-Viesca, Reina Gómez","doi":"10.34198/ejcs.11324.437444","DOIUrl":"https://doi.org/10.34198/ejcs.11324.437444","url":null,"abstract":"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.","PeriodicalId":507232,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":"43 16","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141649997","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
Earthline Journal of Chemical Sciences Pub Date : 2024-06-11 DOI: 10.34198/ejms.14424.793816
Divine-Favour N. Ekemezie, Okechukwu J. Obulezi
{"title":"The Fav-Jerry Distribution: Another Member in the Lindley Class with Applications","authors":"Divine-Favour N. Ekemezie, Okechukwu J. Obulezi","doi":"10.34198/ejms.14424.793816","DOIUrl":"https://doi.org/10.34198/ejms.14424.793816","url":null,"abstract":"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.","PeriodicalId":507232,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":"15 2","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141356811","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
The mechanism of Fleury test for morphine 弗勒里吗啡试验的机制
Earthline Journal of Chemical Sciences Pub Date : 2024-06-09 DOI: 10.34198/ejcs.11324.379384
F. Sánchez-Viesca, Reina Gómez
{"title":"The mechanism of Fleury test for morphine","authors":"F. Sánchez-Viesca, Reina Gómez","doi":"10.34198/ejcs.11324.379384","DOIUrl":"https://doi.org/10.34198/ejcs.11324.379384","url":null,"abstract":"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.","PeriodicalId":507232,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":" 98","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141367927","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
Earthline Journal of Chemical Sciences Pub Date : 2024-03-14 DOI: 10.34198/ejcs.11224.211229
L. Türker
{"title":"Clofibrate isomers, their corresponding acids and anions and interaction of the anions with zinc cation - A DFT treatise","authors":"L. Türker","doi":"10.34198/ejcs.11224.211229","DOIUrl":"https://doi.org/10.34198/ejcs.11224.211229","url":null,"abstract":"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.","PeriodicalId":507232,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":"11 2","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140244333","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
Earthline Journal of Chemical Sciences Pub Date : 2024-02-11 DOI: 10.34198/ejcs.11224.199210
L. Türker
{"title":"Interaction of biotin and oxybiotin with magnesium dication. A DFT treatment","authors":"L. Türker","doi":"10.34198/ejcs.11224.199210","DOIUrl":"https://doi.org/10.34198/ejcs.11224.199210","url":null,"abstract":"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+.","PeriodicalId":507232,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":"113 40","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139785160","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
Earthline Journal of Chemical Sciences Pub Date : 2024-02-11 DOI: 10.34198/ejcs.11224.199210
L. Türker
{"title":"Interaction of biotin and oxybiotin with magnesium dication. A DFT treatment","authors":"L. Türker","doi":"10.34198/ejcs.11224.199210","DOIUrl":"https://doi.org/10.34198/ejcs.11224.199210","url":null,"abstract":"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+.","PeriodicalId":507232,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":"45 25","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139844904","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
Earthline Journal of Chemical Sciences Pub Date : 2024-02-06 DOI: 10.34198/ejcs.11224.189197
Omolade Ojo, F. P. Andrew, Abubakar H. Idris, J. M. Yelwa
{"title":"Morphological and mechanical properties of chitosan/cellulose nanofibrils/aspirin polymer nanocomposite films","authors":"Omolade Ojo, F. P. Andrew, Abubakar H. Idris, J. M. Yelwa","doi":"10.34198/ejcs.11224.189197","DOIUrl":"https://doi.org/10.34198/ejcs.11224.189197","url":null,"abstract":"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.","PeriodicalId":507232,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":"369 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139858390","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
Earthline Journal of Chemical Sciences Pub Date : 2024-02-06 DOI: 10.34198/ejcs.11224.189197
Omolade Ojo, F. P. Andrew, Abubakar H. Idris, J. M. Yelwa
{"title":"Morphological and mechanical properties of chitosan/cellulose nanofibrils/aspirin polymer nanocomposite films","authors":"Omolade Ojo, F. P. Andrew, Abubakar H. Idris, J. M. Yelwa","doi":"10.34198/ejcs.11224.189197","DOIUrl":"https://doi.org/10.34198/ejcs.11224.189197","url":null,"abstract":"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.","PeriodicalId":507232,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":"25 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139798485","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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