Pub Date : 2024-05-09DOI: 10.37394/232023.2024.4.1
V. Rastija
The production demands highly specific environmentally and toxicologically acceptable plant protection products are increasing. Computer-aided molecular design of new active components has a great deal in developing plant protection products to avoid that long-lasting and expensive process. Computational design of future compounds and their synthesis, evaluation of their effectiveness on harmful and beneficial organisms in the soil, as well as detailed research mechanism of action at the molecular level, represents an initial stage in the long-lasting and expensive process of plant protection products. In this paper, the recent advances in quantitative structure-activity relationship (QSAR) studies, molecular docking, and calculation of “Pesticidelikeness properties “, as well, have been reviewed. QSAR models for antifungal activities against phytopathological fungi were obtained for the thiazoline and coumarine derivatives, coumarinyl Schiff bases, and coumarin-1,2,4-triazoles. A molecular docking study revealed that antifungal activities of fluorinated pyrazole aldehydes are related to the inhibition of proteinase K, coumarinyl Schiff bases with endoglucanase and pectinase, hybrids of coumarins and 1,2,4-triazoles with sterol 14α-demethylase inhibition, 3-gydroxycoumarin chitin synthase, while γ-thionins strongly binds to fungal membrane moieties.
{"title":"Computer-Aided Design of Novel Active Components in Plant Protection","authors":"V. Rastija","doi":"10.37394/232023.2024.4.1","DOIUrl":"https://doi.org/10.37394/232023.2024.4.1","url":null,"abstract":"The production demands highly specific environmentally and toxicologically acceptable plant protection products are increasing. Computer-aided molecular design of new active components has a great deal in developing plant protection products to avoid that long-lasting and expensive process. Computational design of future compounds and their synthesis, evaluation of their effectiveness on harmful and beneficial organisms in the soil, as well as detailed research mechanism of action at the molecular level, represents an initial stage in the long-lasting and expensive process of plant protection products. In this paper, the recent advances in quantitative structure-activity relationship (QSAR) studies, molecular docking, and calculation of “Pesticidelikeness properties “, as well, have been reviewed. QSAR models for antifungal activities against phytopathological fungi were obtained for the thiazoline and coumarine derivatives, coumarinyl Schiff bases, and coumarin-1,2,4-triazoles. A molecular docking study revealed that antifungal activities of fluorinated pyrazole aldehydes are related to the inhibition of proteinase K, coumarinyl Schiff bases with endoglucanase and pectinase, hybrids of coumarins and 1,2,4-triazoles with sterol 14α-demethylase inhibition, 3-gydroxycoumarin chitin synthase, while γ-thionins strongly binds to fungal membrane moieties.","PeriodicalId":336407,"journal":{"name":"MOLECULAR SCIENCES AND APPLICATIONS","volume":" 2","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140995584","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 : 2023-08-28DOI: 10.37394/232023.2023.3.1
M. Chalaris, Antonios Koufou, K. Kravari, P. Chatzimisios
The study focused on employing Molecular Dynamics Simulations to determine the dipole moment of Novichok A-agents, which are notorious as Chemical Warfare agents. These simulations were conducted at the level of isolated molecules, allowing for a focused analysis of the dipole moment's behavior within the agents. Molecular Dynamics Simulations were chosen as the primary tool for estimating the dipole moment due to their unique advantages. By simulating the behavior of molecules in a virtual environment, MDS provides a quick and efficient means of estimating crucial properties. This is particularly significant for substances like Novichok A-agents, which are associated with high toxicity and extreme sensitivity, making traditional experimental methods challenging. The simulations were executed on isolated molecules, an approach that simplifies the analysis and enables a more direct examination of the dipole moment's characteristics. This focused perspective contributes to the accuracy of the results and offers insights into the agents' charge distribution and interactions.
{"title":"Dipole Moment of A-agents series via Molecular Dynamics Simulations","authors":"M. Chalaris, Antonios Koufou, K. Kravari, P. Chatzimisios","doi":"10.37394/232023.2023.3.1","DOIUrl":"https://doi.org/10.37394/232023.2023.3.1","url":null,"abstract":"The study focused on employing Molecular Dynamics Simulations to determine the dipole moment of Novichok A-agents, which are notorious as Chemical Warfare agents. These simulations were conducted at the level of isolated molecules, allowing for a focused analysis of the dipole moment's behavior within the agents. Molecular Dynamics Simulations were chosen as the primary tool for estimating the dipole moment due to their unique advantages. By simulating the behavior of molecules in a virtual environment, MDS provides a quick and efficient means of estimating crucial properties. This is particularly significant for substances like Novichok A-agents, which are associated with high toxicity and extreme sensitivity, making traditional experimental methods challenging. The simulations were executed on isolated molecules, an approach that simplifies the analysis and enables a more direct examination of the dipole moment's characteristics. This focused perspective contributes to the accuracy of the results and offers insights into the agents' charge distribution and interactions.","PeriodicalId":336407,"journal":{"name":"MOLECULAR SCIENCES AND APPLICATIONS","volume":"16 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"124153807","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 : 2022-12-31DOI: 10.37394/232023.2022.2.14
Mukhomorov V. K.
Quantum chemistry, condensed matter physics and applied information theory methods are used to reveal the relationship between the molecular structure of radiation injury modifiers and their radioprotective activity in the series of aminothiols and their analogues. Significant electronic and informational parameters of molecules, which are associated with the radioprotective effect of drugs, were determined by statistical analysis methods. Based on the identified significant molecular parameters, possible mechanisms of the biochemical and biophysical radioprotective action of the analyzed chemical compounds are discussed. The detected significant molecular parameters suggest what possible molecular processes these drugs can take part in and what electronic and informational properties radioprotectors molecules should possess.
{"title":"Simulation of the Radioprotective Action of Mercaptoethylamine Derivatives and its Analogues with their Quantum-Chemical and Information Features","authors":"Mukhomorov V. K.","doi":"10.37394/232023.2022.2.14","DOIUrl":"https://doi.org/10.37394/232023.2022.2.14","url":null,"abstract":"Quantum chemistry, condensed matter physics and applied information theory methods are used to reveal the relationship between the molecular structure of radiation injury modifiers and their radioprotective activity in the series of aminothiols and their analogues. Significant electronic and informational parameters of molecules, which are associated with the radioprotective effect of drugs, were determined by statistical analysis methods. Based on the identified significant molecular parameters, possible mechanisms of the biochemical and biophysical radioprotective action of the analyzed chemical compounds are discussed. The detected significant molecular parameters suggest what possible molecular processes these drugs can take part in and what electronic and informational properties radioprotectors molecules should possess.","PeriodicalId":336407,"journal":{"name":"MOLECULAR SCIENCES AND APPLICATIONS","volume":"19 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"125408961","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 : 2022-10-07DOI: 10.37394/232023.2022.2.12
M. Welcome, D. Kumar M.
The coronavirus disease 2019 (COVID-19) evidently caused untold suffering and disruption of activities worldwide. Several hundreds of millions of individuals were infected, resulting in millions of deaths and socioeconomic losses in all regions of the world. It is possible that availability of information required to make a quick decision would have prevented the consequences of the disease, suggesting that the COVID-19 pandemic was an indication of a global medical intelligence failure. Indeed, medical intelligence is a critical aspect of intelligence gathering, responsible for collection, analysis, interpretation and characterization of the data to effectively monitor the outbreak of diseases and activate the required modalities and strategic planning to provide prompt preparedness and response countermeasures (including nonmedical and medical such as rehabilitation) to manage the public health risk or mitigate the incident. In this context, the role of technology, especially AI, ML and DL applications to support the medical intelligence is explored into this paper. The study followed systematic literature review to gather the information and arrive at strategic model. The study extends practical implications by suggesting the role of AI, ML and DL in medical intelligence, that should be considered as a fundamental arm of the national security architecture of a nation. With tremendous progress in technologies, further enhancement of medical intelligence can help to mitigate potential public health risks and future pandemics. There is an urgent demand for a better knowledge of what tasks information structures and technology scientists can play in this global pandemic related to medical intelligence. Current paper thus details the critical components of medical intelligence systems and networks required as countermeasures for future pandemics.
{"title":"Strategic Modeling of Medical Intelligence as a Countermeasure for Future Pandemics","authors":"M. Welcome, D. Kumar M.","doi":"10.37394/232023.2022.2.12","DOIUrl":"https://doi.org/10.37394/232023.2022.2.12","url":null,"abstract":"The coronavirus disease 2019 (COVID-19) evidently caused untold suffering and disruption of activities worldwide. Several hundreds of millions of individuals were infected, resulting in millions of deaths and socioeconomic losses in all regions of the world. It is possible that availability of information required to make a quick decision would have prevented the consequences of the disease, suggesting that the COVID-19 pandemic was an indication of a global medical intelligence failure. Indeed, medical intelligence is a critical aspect of intelligence gathering, responsible for collection, analysis, interpretation and characterization of the data to effectively monitor the outbreak of diseases and activate the required modalities and strategic planning to provide prompt preparedness and response countermeasures (including nonmedical and medical such as rehabilitation) to manage the public health risk or mitigate the incident. In this context, the role of technology, especially AI, ML and DL applications to support the medical intelligence is explored into this paper. The study followed systematic literature review to gather the information and arrive at strategic model. The study extends practical implications by suggesting the role of AI, ML and DL in medical intelligence, that should be considered as a fundamental arm of the national security architecture of a nation. With tremendous progress in technologies, further enhancement of medical intelligence can help to mitigate potential public health risks and future pandemics. There is an urgent demand for a better knowledge of what tasks information structures and technology scientists can play in this global pandemic related to medical intelligence. Current paper thus details the critical components of medical intelligence systems and networks required as countermeasures for future pandemics.","PeriodicalId":336407,"journal":{"name":"MOLECULAR SCIENCES AND APPLICATIONS","volume":"24 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"124767754","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 : 2022-07-18DOI: 10.37394/232023.2022.2.11
V. Todorova, Veska Gancheva, V. Mladenov
The need to create automated methods for extracting knowledge from data arises from the accumulation of a large amount of data. This paper presents a conceptual model for integrating and processing medical data in three layers, comprising a total of six phases: a model for integrating, filtering, sorting and aggregating Covid-19 data. A medical data integration workflow was designed, including steps of data integration, filtering and sorting. The workflow for Covid-19 medical data from clinical records of 20400 potential patients was employed.
{"title":"COVID-19 Medical Data Integration Approach","authors":"V. Todorova, Veska Gancheva, V. Mladenov","doi":"10.37394/232023.2022.2.11","DOIUrl":"https://doi.org/10.37394/232023.2022.2.11","url":null,"abstract":"The need to create automated methods for extracting knowledge from data arises from the accumulation of a large amount of data. This paper presents a conceptual model for integrating and processing medical data in three layers, comprising a total of six phases: a model for integrating, filtering, sorting and aggregating Covid-19 data. A medical data integration workflow was designed, including steps of data integration, filtering and sorting. The workflow for Covid-19 medical data from clinical records of 20400 potential patients was employed.","PeriodicalId":336407,"journal":{"name":"MOLECULAR SCIENCES AND APPLICATIONS","volume":"45 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"133130776","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 : 2022-06-02DOI: 10.37394/232023.2022.2.9
Andrés Guzmán‐Cruz, F. Paraguay-Delgado, M. Pal
Mesoporous silica has received much attention as an attractive support material for metal nanoparticles (NPs) with good dispersion and exceptional stability for various catalytic reactions. However, the lack of synthetic protocols to controlled synthesis of mesoporous silica with high surface area and ideal pore size for supporting metal NPs significantly reduces the catalytic performance and stability of the catalysts. This work reports a facile synthetic route to prepare mesoporous silica-supported Au NPs (Au/SiO2) for efficient catalytic reduction of 4-nitrophenol. An environmentally friendly synthetic route was exploited to prepare mesoporous silica using deep eutectic solvent (DES) derived from choline chloride/urea as an efficient solvent and template in solvothermal reaction. The mesoporous silica was first functionalized with –NH2 groups, and subsequently, Au NPs with an average size of 10 nm were deposited onto the mesoporous silica matrix. Owing to the strong interaction of supported Au NPs with the mesoporous silica support, the resultant composite exhibited excellent catalytic performance towards the reduction of 4-NP to 4-aminophenol with a rate constant of Kapp= 3.04 x10-1 min-1 and exceptionally high stability compared to bare mesoporous silica catalyst. The current green approach to fabricating mesoporous silica and Au/SiO2 catalysts holds great promise since it is a much cheaper and environmentally friendly method for large-scale fabrication of other supported catalysts for different catalytic reactions.
{"title":"An Environmentally Friendly Approach for the Synthesis of Au Nanoparticles Supported Mesoporous Silica for Catalytic Applications","authors":"Andrés Guzmán‐Cruz, F. Paraguay-Delgado, M. Pal","doi":"10.37394/232023.2022.2.9","DOIUrl":"https://doi.org/10.37394/232023.2022.2.9","url":null,"abstract":"Mesoporous silica has received much attention as an attractive support material for metal nanoparticles (NPs) with good dispersion and exceptional stability for various catalytic reactions. However, the lack of synthetic protocols to controlled synthesis of mesoporous silica with high surface area and ideal pore size for supporting metal NPs significantly reduces the catalytic performance and stability of the catalysts. This work reports a facile synthetic route to prepare mesoporous silica-supported Au NPs (Au/SiO2) for efficient catalytic reduction of 4-nitrophenol. An environmentally friendly synthetic route was exploited to prepare mesoporous silica using deep eutectic solvent (DES) derived from choline chloride/urea as an efficient solvent and template in solvothermal reaction. The mesoporous silica was first functionalized with –NH2 groups, and subsequently, Au NPs with an average size of 10 nm were deposited onto the mesoporous silica matrix. Owing to the strong interaction of supported Au NPs with the mesoporous silica support, the resultant composite exhibited excellent catalytic performance towards the reduction of 4-NP to 4-aminophenol with a rate constant of Kapp= 3.04 x10-1 min-1 and exceptionally high stability compared to bare mesoporous silica catalyst. The current green approach to fabricating mesoporous silica and Au/SiO2 catalysts holds great promise since it is a much cheaper and environmentally friendly method for large-scale fabrication of other supported catalysts for different catalytic reactions.","PeriodicalId":336407,"journal":{"name":"MOLECULAR SCIENCES AND APPLICATIONS","volume":"42 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"125959832","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 : 2022-06-02DOI: 10.37394/232023.2022.2.8
Mehrabova M. A., Mammadli S. N., Hasanov N. H., Nazarov A. M.
The transmission spectra of γ-irradiated Cd1-xFexS (x=0.05) thin films were carried out to study the effect of γ-irradiation upon optical properties and dispersion parameters. It was found that the optical properties of Cd1-xFexS thin films were highly affected by the exposure to γ-irradiation. The optical absorption spectra showed that the absorption mechanism is a direct allowed transition. The optical energy gap increases with the increase in irradiation dose. The values of optical constants were affected obviously with the increase in irradiation dose.
{"title":"Optical Properties of γ – Irradiated Cd1-xFexS Thin Films","authors":"Mehrabova M. A., Mammadli S. N., Hasanov N. H., Nazarov A. M.","doi":"10.37394/232023.2022.2.8","DOIUrl":"https://doi.org/10.37394/232023.2022.2.8","url":null,"abstract":"The transmission spectra of γ-irradiated Cd1-xFexS (x=0.05) thin films were carried out to study the effect of γ-irradiation upon optical properties and dispersion parameters. It was found that the optical properties of Cd1-xFexS thin films were highly affected by the exposure to γ-irradiation. The optical absorption spectra showed that the absorption mechanism is a direct allowed transition. The optical energy gap increases with the increase in irradiation dose. The values of optical constants were affected obviously with the increase in irradiation dose.","PeriodicalId":336407,"journal":{"name":"MOLECULAR SCIENCES AND APPLICATIONS","volume":"34 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"121342994","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}
Background. It is evident that the B hepatitis disease is favored by several risk factors. Among the factors analyzed in this study, gender, diabetes, arterial hypertension, and body mass index. The age of the first infection is related to these variables. As the system is very complex, because other factors can have an effect and which are ignored, this study processes data using artificial intelligence techniques. Method. The study concerns 30 patients diagnosed at our service of the university hospital of Setif in Algeria. The study period runs from 2011 to 2020. The risk factors are considered imprecise and therefore fuzzy. A fuzzy inference system is applied in this study. The data is fuzzyfied and a rule base is established. Results. As the principles of fuzzy logic deal with the uncertain, this allowed us to take care of this imprecision and complexity. The established rule base maps the inputs, which are the risk factors, to hepatitis as the output variable. Conclusion. Several factors promote hepatitis B. The physiological system differs from one individual to another. Also, the weight of each factor is ignored. Given this complexity, the principles of fuzzy logic proposed are adequate. Once the system has been completed, it allows the random introduction of values at the input to automatically read the result at the output. This tool can be considered as a prevention system in the appearance and and establish a typical profile of people likely to be affected by hepatitis.
{"title":"Intelligent Analysis of Some Factors Accompanying Hepatitis B","authors":"Bouharati Khaoula, Bouharati Imene, Guenifi Wahiba, Gasmi Abdelkader, Laouamri Slimane","doi":"10.37394/232023.2022.2.7","DOIUrl":"https://doi.org/10.37394/232023.2022.2.7","url":null,"abstract":"Background. It is evident that the B hepatitis disease is favored by several risk factors. Among the factors analyzed in this study, gender, diabetes, arterial hypertension, and body mass index. The age of the first infection is related to these variables. As the system is very complex, because other factors can have an effect and which are ignored, this study processes data using artificial intelligence techniques. Method. The study concerns 30 patients diagnosed at our service of the university hospital of Setif in Algeria. The study period runs from 2011 to 2020. The risk factors are considered imprecise and therefore fuzzy. A fuzzy inference system is applied in this study. The data is fuzzyfied and a rule base is established. Results. As the principles of fuzzy logic deal with the uncertain, this allowed us to take care of this imprecision and complexity. The established rule base maps the inputs, which are the risk factors, to hepatitis as the output variable. Conclusion. Several factors promote hepatitis B. The physiological system differs from one individual to another. Also, the weight of each factor is ignored. Given this complexity, the principles of fuzzy logic proposed are adequate. Once the system has been completed, it allows the random introduction of values at the input to automatically read the result at the output. This tool can be considered as a prevention system in the appearance and and establish a typical profile of people likely to be affected by hepatitis.","PeriodicalId":336407,"journal":{"name":"MOLECULAR SCIENCES AND APPLICATIONS","volume":"4 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"131102189","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 : 2022-05-07DOI: 10.37394/232023.2022.2.6
Seyed Alireza Mousavi Shirazi
In this research, a real tissue has been decomposed to its constituent materials and elements applying its volumetric density and initial mass. This study has been carried out to obtain the exact amounts of constituent elements existing in liver tissue as well as specify the absorbed dose because of the tissue getting exposed to radiation in radiotherapy and radiography. In order, a medical model has been defined in a way that its compositions are just like the materials existing in the tissue of a human. Then, the accurate mass, density, and volume of every element in it are specified. In the next stage, the related tissue is exposed to a neutron beam, and then the values of doses absorbed in the main constituent material namely water, and also the total absorbed dose is obtained by the MCNP nuclear code. This study can be used to study the radiotherapy and radiography scopes for obtaining the absorbed dose as a result of interaction between radiation beam and biological cells. In this research, the values of absorbed doses have been obtained for a wide range of neutron energies in a way that the absorbed doses can accurately be obtained.
{"title":"Decomposition of a Tissue Into Its Constituent Elements for Specifying the Values of Doses","authors":"Seyed Alireza Mousavi Shirazi","doi":"10.37394/232023.2022.2.6","DOIUrl":"https://doi.org/10.37394/232023.2022.2.6","url":null,"abstract":"In this research, a real tissue has been decomposed to its constituent materials and elements applying its volumetric density and initial mass. This study has been carried out to obtain the exact amounts of constituent elements existing in liver tissue as well as specify the absorbed dose because of the tissue getting exposed to radiation in radiotherapy and radiography. In order, a medical model has been defined in a way that its compositions are just like the materials existing in the tissue of a human. Then, the accurate mass, density, and volume of every element in it are specified. In the next stage, the related tissue is exposed to a neutron beam, and then the values of doses absorbed in the main constituent material namely water, and also the total absorbed dose is obtained by the MCNP nuclear code. This study can be used to study the radiotherapy and radiography scopes for obtaining the absorbed dose as a result of interaction between radiation beam and biological cells. In this research, the values of absorbed doses have been obtained for a wide range of neutron energies in a way that the absorbed doses can accurately be obtained.","PeriodicalId":336407,"journal":{"name":"MOLECULAR SCIENCES AND APPLICATIONS","volume":"5 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"125542291","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 : 2022-05-06DOI: 10.37394/232023.2022.2.5
V. Mukhomorov
A close relationship was established between the bioactivity of substituted tryptaminoes and electronic, geometric, and informational factors. It is shown that for bioactive and inactive chemical compounds there are different interrelationships of electronic information factors. That is, a structural shift was found in the relationships of molecular parameters for bioactive molecules and weakly active drugs.The presence of a structural break does not contradict statistical criteria. The optimal sizes of the substituents have been determined.
{"title":"Modeling of Radioprotective Activity of Substituted Triptamines","authors":"V. Mukhomorov","doi":"10.37394/232023.2022.2.5","DOIUrl":"https://doi.org/10.37394/232023.2022.2.5","url":null,"abstract":"A close relationship was established between the bioactivity of substituted tryptaminoes and electronic, geometric, and informational factors. It is shown that for bioactive and inactive chemical compounds there are different interrelationships of electronic information factors. That is, a structural shift was found in the relationships of molecular parameters for bioactive molecules and weakly active drugs.The presence of a structural break does not contradict statistical criteria. The optimal sizes of the substituents have been determined.","PeriodicalId":336407,"journal":{"name":"MOLECULAR SCIENCES AND APPLICATIONS","volume":"63 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"117062506","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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