Pub Date : 2024-07-04DOI: 10.37394/232023.2024.4.4
E. Prozorova
Currently, the classical theory discusses issues related to the sliding of liquid and gas along a wall at low external flow velocities. These questions become especially relevant when the surface size is reduced to the nanoscale. The article discusses the formation of sliding conditions and an adsorption layer for an ideal crystalline surface. For gas, the Knudsen layer is proposed to be divided into two parts: an adjacent layer with a thickness of several molecular interaction radii, in which molecules do not collide with each other, and a layer in which the Chapman-Enskog method is defined. The solution for this layer can be found by the small parameter method. For water, there is no Knudsen layer, but adhesion and the formation of a thin stationary layer are possible. Various possible causes of slipping are discussed. The formation of a dislocation from a point defect near the surface, which is a vacancy, is considered. An analysis of the causes of pore clogging during water movement near the surface was carried out. The emphasis is on the change in stress in the metal, taking into account the influence of the moment that occurs when the position of the molecules changes.
{"title":"Model of Boundary Conditions on Metal Surfaces for Rarefied Gas","authors":"E. Prozorova","doi":"10.37394/232023.2024.4.4","DOIUrl":"https://doi.org/10.37394/232023.2024.4.4","url":null,"abstract":"Currently, the classical theory discusses issues related to the sliding of liquid and gas along a wall at low external flow velocities. These questions become especially relevant when the surface size is reduced to the nanoscale. The article discusses the formation of sliding conditions and an adsorption layer for an ideal crystalline surface. For gas, the Knudsen layer is proposed to be divided into two parts: an adjacent layer with a thickness of several molecular interaction radii, in which molecules do not collide with each other, and a layer in which the Chapman-Enskog method is defined. The solution for this layer can be found by the small parameter method. For water, there is no Knudsen layer, but adhesion and the formation of a thin stationary layer are possible. Various possible causes of slipping are discussed. The formation of a dislocation from a point defect near the surface, which is a vacancy, is considered. An analysis of the causes of pore clogging during water movement near the surface was carried out. The emphasis is on the change in stress in the metal, taking into account the influence of the moment that occurs when the position of the molecules changes.","PeriodicalId":471629,"journal":{"name":"MOLECULAR SCIENCES AND APPLICATIONS","volume":" 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141679092","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}
Pub Date : 2024-07-02DOI: 10.37394/232023.2024.4.3
J. Barilla, P. Simr, Květuše Sýkorová
Damage to the DNA molecule by ionizing radiation can be influenced by the presence of certain chemicals in the cell during irradiation. These substances can be both radioprotective and radiosensitive. In this paper, we will discuss the effect of N2O, widely used in medicine, on the chemical stage of the radiobiological mechanism. N2O in the cell during irradiation with ionizing radiation results in more significant damage to the DNA molecule because N2O reacts with hydrated electrons 𝑒𝑎𝑞 − to form aggressive OH radicals. A mathematical simulation model developed using hybrid Petri nets is used to analyze this dynamic process. Hybrid Petri nets allow us to quickly create a mathematical simulation model and explore the system under study to obtain detailed information for practical applications.
电离辐射对 DNA 分子的损伤会受到辐照期间细胞中存在的某些化学物质的影响。这些物质既有辐射防护作用，也有辐射敏感性。本文将讨论广泛用于医学的 N2O 对放射生物学机制的化学阶段的影响。在电离辐射照射过程中，细胞中的 N2O 会对 DNA 分子造成更严重的损伤，因为 N2O 会与水合电子发生𝑒𝑎△反应，形成具有侵蚀性的 OH 自由基。我们使用混合 Petri 网开发的数学模拟模型来分析这一动态过程。混合 Petri 网使我们能够快速创建数学模拟模型，并探索所研究的系统，从而获得实际应用的详细信息。
{"title":"Simulation of the Effect of N2O on DNA Damage by Ionizing Radiation","authors":"J. Barilla, P. Simr, Květuše Sýkorová","doi":"10.37394/232023.2024.4.3","DOIUrl":"https://doi.org/10.37394/232023.2024.4.3","url":null,"abstract":"Damage to the DNA molecule by ionizing radiation can be influenced by the presence of certain chemicals in the cell during irradiation. These substances can be both radioprotective and radiosensitive. In this paper, we will discuss the effect of N2O, widely used in medicine, on the chemical stage of the radiobiological mechanism. N2O in the cell during irradiation with ionizing radiation results in more significant damage to the DNA molecule because N2O reacts with hydrated electrons 𝑒𝑎𝑞 − to form aggressive OH radicals. A mathematical simulation model developed using hybrid Petri nets is used to analyze this dynamic process. Hybrid Petri nets allow us to quickly create a mathematical simulation model and explore the system under study to obtain detailed information for practical applications.","PeriodicalId":471629,"journal":{"name":"MOLECULAR SCIENCES AND APPLICATIONS","volume":"19 16","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141685947","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}
Pub Date : 2024-06-05DOI: 10.37394/232023.2024.4.2
O. Abdel-Salam, Marawan Abd El Baset, F. Morsy, A. Sleem
In this study, we investigated the effects of the purinergic P2X7 receptor antagonist brilliant blue G (BBG) on cardiac arrhythmia and myocardial injury induced by intravenously (i.v.) administered epinephrine in anesthetized rats. We also examined the possible involvement of beta-adrenergic receptors or cholinergic mechanisms in the effects of BBG. Sprague-Dawley rats were treated with epinephrine (10 μg/kg, i.v.). Brilliant blue G (100 mg/kg) was intraperitoneally (i.p.) administered thirty minutes prior to i.v. epinephrine. The effects of pretreatment with propranolol (2 mg/kg, i.p.) or atropine (2 mg/kg, i.v.) given prior to BBG and epinephrine were examined. The control group received saline. Moreover, the effects of only BBG on electrocardiogram (ECG) parameters were investigated. Results showed that compared with the saline control, BBG caused significant bradycardia (from 405.8 ± 1.18 to 239.4 ± 6.69 beats/min), increased RR interval (from 0.149 ± 0.002 to 0.254± 0.007 sec) and PR interval (from 0.051 ± 0.0008 to 0.059 ± 0.0004 sec), increased R wave amplitude (from 0.238 ± 0.019 to 0.548 ± 0.009 mv), and shortened QTc interval (from 0.169 ± 0.006 to 0.141 ± 0.003 sec) over 15 minutes after of BBG administration. BBG did not cause cardiac arrhythmia. Meanwhile, epinephrine produced significant bradycardia (209.8 ± 28.78 vs. 405.8 ± 1.18 beats/min), increased PR interval, prolonged the QRS complex, shortened QTc interval, decreased R wave amplitude and induced ventricular tachycardia. Brilliant blue G given prior to epinephrine increased heart rate and completely suppressed the epinephrine-induced ventricular arrhythmia. The inhibitory effect of BBG on the arrhythmia caused by epinephrine was prevented by atropine. In contrast the epinephrine induced arrhythmia was completely suppressed with propranolol and BBG. The histopathological study showed that epinephrine caused necrosis and apoptosis of cardiac muscle cells, degeneration of cardiac muscle fibers, and interstitial haemorrhages. These changes were markedly prevented by BBG alone, propranolol/BBG and to a less extent by atropine/BBG pretreatment. The study provided the first evidence for a cardioprotective and anti-arrhythmogenic actions for BBG against epinephrine-induced arrhythmia and myocardial damage, and suggested that cholinergic mechanisms are involved in its anti-arrhythmogenic action.
{"title":"Novel Antiarrhythmic and Cardioprotective Effects of Brilliant Blue G","authors":"O. Abdel-Salam, Marawan Abd El Baset, F. Morsy, A. Sleem","doi":"10.37394/232023.2024.4.2","DOIUrl":"https://doi.org/10.37394/232023.2024.4.2","url":null,"abstract":"In this study, we investigated the effects of the purinergic P2X7 receptor antagonist brilliant blue G (BBG) on cardiac arrhythmia and myocardial injury induced by intravenously (i.v.) administered epinephrine in anesthetized rats. We also examined the possible involvement of beta-adrenergic receptors or cholinergic mechanisms in the effects of BBG. Sprague-Dawley rats were treated with epinephrine (10 μg/kg, i.v.). Brilliant blue G (100 mg/kg) was intraperitoneally (i.p.) administered thirty minutes prior to i.v. epinephrine. The effects of pretreatment with propranolol (2 mg/kg, i.p.) or atropine (2 mg/kg, i.v.) given prior to BBG and epinephrine were examined. The control group received saline. Moreover, the effects of only BBG on electrocardiogram (ECG) parameters were investigated. Results showed that compared with the saline control, BBG caused significant bradycardia (from 405.8 ± 1.18 to 239.4 ± 6.69 beats/min), increased RR interval (from 0.149 ± 0.002 to 0.254± 0.007 sec) and PR interval (from 0.051 ± 0.0008 to 0.059 ± 0.0004 sec), increased R wave amplitude (from 0.238 ± 0.019 to 0.548 ± 0.009 mv), and shortened QTc interval (from 0.169 ± 0.006 to 0.141 ± 0.003 sec) over 15 minutes after of BBG administration. BBG did not cause cardiac arrhythmia. Meanwhile, epinephrine produced significant bradycardia (209.8 ± 28.78 vs. 405.8 ± 1.18 beats/min), increased PR interval, prolonged the QRS complex, shortened QTc interval, decreased R wave amplitude and induced ventricular tachycardia. Brilliant blue G given prior to epinephrine increased heart rate and completely suppressed the epinephrine-induced ventricular arrhythmia. The inhibitory effect of BBG on the arrhythmia caused by epinephrine was prevented by atropine. In contrast the epinephrine induced arrhythmia was completely suppressed with propranolol and BBG. The histopathological study showed that epinephrine caused necrosis and apoptosis of cardiac muscle cells, degeneration of cardiac muscle fibers, and interstitial haemorrhages. These changes were markedly prevented by BBG alone, propranolol/BBG and to a less extent by atropine/BBG pretreatment. The study provided the first evidence for a cardioprotective and anti-arrhythmogenic actions for BBG against epinephrine-induced arrhythmia and myocardial damage, and suggested that cholinergic mechanisms are involved in its anti-arrhythmogenic action.","PeriodicalId":471629,"journal":{"name":"MOLECULAR SCIENCES AND APPLICATIONS","volume":"311 2","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141386396","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}
Pub Date : 2023-10-11DOI: 10.37394/232023.2023.3.4
Nigel Aylward
The planetary molecules cyanogen, cyanoacetylene, hydrogen cyanide, ammonia, and carbon monoxide and hydrogen are invoked in a synthesis of the pteridine precursor of the vitamin folic acid. This is followed by the formation of a p-methylamino benzoyl α-glutamic acid from the planetary gases diacetylene, acetylene, hydrogen cyanide, carbon monoxide, ammonia, water and hydrogen. This latter requires a surface catalyzed, photochemically activated synthesis on the magnesium metalloporphyrin catalyst. The addition of several 5-amide glutamic acid entities may be added on the same catalyst surface. Finally the pteridine derivative and the p-methylamino benzoyl-α-glutamic acid derivative are combined to give the folic acid vitamin. The reactions have been shown to be feasible from the overall enthalpy changes in the ZKE approximation at the HF and MP2 /6-31G* level, and with acceptable activation energies.
{"title":"A Computational Study of a Prebiotic Synthesis of Folic Acid (Vitamin B9)","authors":"Nigel Aylward","doi":"10.37394/232023.2023.3.4","DOIUrl":"https://doi.org/10.37394/232023.2023.3.4","url":null,"abstract":"The planetary molecules cyanogen, cyanoacetylene, hydrogen cyanide, ammonia, and carbon monoxide and hydrogen are invoked in a synthesis of the pteridine precursor of the vitamin folic acid. This is followed by the formation of a p-methylamino benzoyl α-glutamic acid from the planetary gases diacetylene, acetylene, hydrogen cyanide, carbon monoxide, ammonia, water and hydrogen. This latter requires a surface catalyzed, photochemically activated synthesis on the magnesium metalloporphyrin catalyst. The addition of several 5-amide glutamic acid entities may be added on the same catalyst surface. Finally the pteridine derivative and the p-methylamino benzoyl-α-glutamic acid derivative are combined to give the folic acid vitamin. The reactions have been shown to be feasible from the overall enthalpy changes in the ZKE approximation at the HF and MP2 /6-31G* level, and with acceptable activation energies.","PeriodicalId":471629,"journal":{"name":"MOLECULAR SCIENCES AND APPLICATIONS","volume":"29 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136098818","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}
In this study, the theoretical spectroscopic and some electronic properties of MMP and FMP compounds were investigated and the obtained theoretical results were compared with some experimental values. For this purpose, firstly, MMP and FMP compounds were optimized by DFT method using the B3LYP functional and the 6-311G++(d,p) basis set. With the help of the optimized structure obtained, the chemical shift values of H-NMR and 13C-NMR were calculated in the gas phase by the Gaussian G09 (Linux) and Gauss View 5.0 programs according to the GIAO method. According to the results obtained, it was seen that the theoretical values were compatible with the experimental values. In the theoretical part of the study, the IR frequency values of the studied compounds were calculated using the same method and basis set, and vibration frequencies were marked. Finally, the nonlinear optical properties of the compounds of interest; Polarizability and hyperpolarizability values were calculated by making polar calculations in the single point energy calculation. As a result of the calculations, the energy band gaps between the HOMO and LUMO orbitals of MMP and FMP are 1.34 eV and 3.64 eV. First static hyperpolarizability of MMP and FMP were found as 29273.7 x10-33 and 26500.5 x10-33 esu, repectively.
{"title":"Investigation Of Spectroscopic And Electronic Properties Of Some Schiff Basesderived From 2-Hydroxy-3-Methoxy-5-Nitrobenzaldehyde By Dft Method","authors":"Aseel Ethar Saadallah Saadallah, Hami̇t Alyar, Saliha Alyar","doi":"10.37394/232023.2023.3.3","DOIUrl":"https://doi.org/10.37394/232023.2023.3.3","url":null,"abstract":"In this study, the theoretical spectroscopic and some electronic properties of MMP and FMP compounds were investigated and the obtained theoretical results were compared with some experimental values. For this purpose, firstly, MMP and FMP compounds were optimized by DFT method using the B3LYP functional and the 6-311G++(d,p) basis set. With the help of the optimized structure obtained, the chemical shift values of H-NMR and 13C-NMR were calculated in the gas phase by the Gaussian G09 (Linux) and Gauss View 5.0 programs according to the GIAO method. According to the results obtained, it was seen that the theoretical values were compatible with the experimental values. In the theoretical part of the study, the IR frequency values of the studied compounds were calculated using the same method and basis set, and vibration frequencies were marked. Finally, the nonlinear optical properties of the compounds of interest; Polarizability and hyperpolarizability values were calculated by making polar calculations in the single point energy calculation. As a result of the calculations, the energy band gaps between the HOMO and LUMO orbitals of MMP and FMP are 1.34 eV and 3.64 eV. First static hyperpolarizability of MMP and FMP were found as 29273.7 x10-33 and 26500.5 x10-33 esu, repectively.","PeriodicalId":471629,"journal":{"name":"MOLECULAR SCIENCES AND APPLICATIONS","volume":"13 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135351658","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}
Endocrine-disrupting chemicals (EDCs), which are environmentally prevalent compounds, have the ability to interact with the body's endocrine system and thus exert detrimental effects on human health. Despite persistent concerns over public health, endocrine-disrupting chemicals (EDCs) remain integral components of commonplace consumer products, rendering them ubiquitous pollutants for individuals. In light of the numerous epidemiological and experimental studies that have established a connection between endocrine-disrupting chemicals and adverse effects on human health, there has been an increased emphasis on mitigating human exposure to these compounds. There exists a correlation between endocrine-disrupting drugs and adverse impacts on human health, as well as an elevated susceptibility to hormone-sensitive cancers such as breast, uterine, ovarian, prostate, and thyroid cancers. The objective of this study was to provide a comprehensive overview of previous studies investigating the relationship between endocrine-disrupting chemicals and the development of cancer.
{"title":"Endocrine Disrupting Chemicals and their Role in Cancer-A review","authors":"Odangowei Inetiminebi Ogidi, Akpofiniere Monica Tawariowei","doi":"10.37394/232023.2023.3.2","DOIUrl":"https://doi.org/10.37394/232023.2023.3.2","url":null,"abstract":"Endocrine-disrupting chemicals (EDCs), which are environmentally prevalent compounds, have the ability to interact with the body's endocrine system and thus exert detrimental effects on human health. Despite persistent concerns over public health, endocrine-disrupting chemicals (EDCs) remain integral components of commonplace consumer products, rendering them ubiquitous pollutants for individuals. In light of the numerous epidemiological and experimental studies that have established a connection between endocrine-disrupting chemicals and adverse effects on human health, there has been an increased emphasis on mitigating human exposure to these compounds. There exists a correlation between endocrine-disrupting drugs and adverse impacts on human health, as well as an elevated susceptibility to hormone-sensitive cancers such as breast, uterine, ovarian, prostate, and thyroid cancers. The objective of this study was to provide a comprehensive overview of previous studies investigating the relationship between endocrine-disrupting chemicals and the development of cancer.","PeriodicalId":471629,"journal":{"name":"MOLECULAR SCIENCES AND APPLICATIONS","volume":"42 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"134975713","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}
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