MOLECULAR SCIENCES AND APPLICATIONS最新文献

Computer-Aided Design of Novel Active Components in Plant Protection 植物保护领域新型活性成分的计算机辅助设计

MOLECULAR SCIENCES AND APPLICATIONS Pub Date : 2024-05-09 DOI: 10.37394/232023.2024.4.1

V. Rastija

{"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}

引用次数: 0

Dipole Moment of A-agents series via Molecular Dynamics Simulations 基于分子动力学模拟的a -试剂系列偶极矩

MOLECULAR SCIENCES AND APPLICATIONS Pub Date : 2023-08-28 DOI: 10.37394/232023.2023.3.1

M. Chalaris, Antonios Koufou, K. Kravari, P. Chatzimisios

引用次数: 0

Simulation of the Radioprotective Action of Mercaptoethylamine Derivatives and its Analogues with their Quantum-Chemical and Information Features 巯基乙胺衍生物及其类似物的量子化学和信息特征模拟辐射防护作用

MOLECULAR SCIENCES AND APPLICATIONS Pub Date : 2022-12-31 DOI: 10.37394/232023.2022.2.14

Mukhomorov V. K.

引用次数: 0

Strategic Modeling of Medical Intelligence as a Countermeasure for Future Pandemics 医学智能战略建模作为未来流行病的对策

MOLECULAR SCIENCES AND APPLICATIONS Pub Date : 2022-10-07 DOI: 10.37394/232023.2022.2.12

M. Welcome, D. Kumar M.

{"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}

引用次数: 0

COVID-19 Medical Data Integration Approach COVID-19医疗数据集成方法

MOLECULAR SCIENCES AND APPLICATIONS Pub Date : 2022-07-18 DOI: 10.37394/232023.2022.2.11

V. Todorova, Veska Gancheva, V. Mladenov

引用次数: 0

An Environmentally Friendly Approach for the Synthesis of Au Nanoparticles Supported Mesoporous Silica for Catalytic Applications 一种环境友好的方法合成金纳米颗粒负载介孔二氧化硅的催化应用

MOLECULAR SCIENCES AND APPLICATIONS Pub Date : 2022-06-02 DOI: 10.37394/232023.2022.2.9

Andrés Guzmán‐Cruz, F. Paraguay-Delgado, M. Pal

{"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}

引用次数: 0

Optical Properties of γ – Irradiated Cd1-xFexS Thin Films γ辐照Cd1-xFexS薄膜的光学性质

MOLECULAR SCIENCES AND APPLICATIONS Pub Date : 2022-06-02 DOI: 10.37394/232023.2022.2.8

Mehrabova M. A., Mammadli S. N., Hasanov N. H., Nazarov A. M.

引用次数: 1

Intelligent Analysis of Some Factors Accompanying Hepatitis B 乙型肝炎伴发因素智能分析

MOLECULAR SCIENCES AND APPLICATIONS Pub Date : 2022-05-09 DOI: 10.37394/232023.2022.2.7

Bouharati Khaoula, Bouharati Imene, Guenifi Wahiba, Gasmi Abdelkader, Laouamri Slimane

{"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}

引用次数: 2

Decomposition of a Tissue Into Its Constituent Elements for Specifying the Values of Doses 为确定剂量值而将组织分解为其组成元素

MOLECULAR SCIENCES AND APPLICATIONS Pub Date : 2022-05-07 DOI: 10.37394/232023.2022.2.6

Seyed Alireza Mousavi Shirazi

{"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}

引用次数: 0

Modeling of Radioprotective Activity of Substituted Triptamines 取代雷公胺辐射防护活性的模拟

MOLECULAR SCIENCES AND APPLICATIONS Pub Date : 2022-05-06 DOI: 10.37394/232023.2022.2.5

V. Mukhomorov

引用次数: 0