Pub Date : 2022-06-15DOI: 10.2174/2210298102666220615160026
Y. Quan, Bo-Min Lv, Hong-Yu Zhang
Viral infections have constituted a serious menace to global health. The emergence of resistant strains resulting from adaptive evolution poses a great challenge to virus control. Heat shock protein 90 (Hsp90) can shepherd virus-mutated proteins to fold into functional conformations. Therefore, inhibiting Hsp90 can block the evolution of viruses. However, none of the current Hsp90 inhibitors has been approved because of the unacceptable side effects. Considering the importance of co-chaperones for Hsp90 conformational cycle, inhibiting Hsp90 through co-chaperones may be a safe and effective strategy. Some natural agents can bind the co-chaperones to indirectly modulate Hsp90 activity with low toxicity. Besides, some of these natural agents indicate antiviral effects. Therefore, natural products are highly expected to be used as virus resistance preventives through targeting the co-chaperones of Hsp90.
{"title":"Natural agents targeting Hsp90 co-chaperones could be promising candidates for viral resistance prevention","authors":"Y. Quan, Bo-Min Lv, Hong-Yu Zhang","doi":"10.2174/2210298102666220615160026","DOIUrl":"https://doi.org/10.2174/2210298102666220615160026","url":null,"abstract":"\u0000\u0000Viral infections have constituted a serious menace to global health. The emergence of resistant strains resulting from adaptive evolution poses a great challenge to virus control. Heat shock protein 90 (Hsp90) can shepherd virus-mutated proteins to fold into functional conformations. Therefore, inhibiting Hsp90 can block the evolution of viruses. However, none of the current Hsp90 inhibitors has been approved because of the unacceptable side effects. Considering the importance of co-chaperones for Hsp90 conformational cycle, inhibiting Hsp90 through co-chaperones may be a safe and effective strategy. Some natural agents can bind the co-chaperones to indirectly modulate Hsp90 activity with low toxicity. Besides, some of these natural agents indicate antiviral effects. Therefore, natural products are highly expected to be used as virus resistance preventives through targeting the co-chaperones of Hsp90.\u0000","PeriodicalId":184819,"journal":{"name":"Current Chinese Science","volume":"25 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"115877713","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 : 2022-06-09DOI: 10.2174/2210298102666220609123822
M. Gao, Haishun Du
In recent years, flexible all-solid-state supercapacitors have been widely used as the energy storage devices for various smart and wearable electronic devices. However, the design and fabrication of high-performance flexible supercapacitor electrodes is still challenging since most of the active materials used for supercapacitor electrodes lack the ability to form flexible and mechanically stable structures. Recently, cellulose nanomaterials (mainly include cellulose nanocrystals and cellulose nanofibrils) have gained extensive interests due to their large specific surface areas, versatile surface chemistry, high mechanical strength, and the ability to form mechanically stable structures (e.g., films, aerogels). These days, the design of flexible supercapacitor electrodes by combining cellulose nanomaterials with different active materials gradually attracted the attention of scholars. The main objective of this review is to give an overview of recent developments in the preparation of cellulose nanomaterials based flexible all-solid-state supercapacitor electrodes. The fabrication approach, structure characterization, and electrochemical performance of the invented cellulose nanomaterials based flexible supercapacitor are elaborated. Also, the current challenges and future outlook for the design and fabrication of cellulose nanomaterials based flexible all-solid-state supercapacitor are proposed.
{"title":"Cellulose Nanomaterials Based Flexible Electrodes for All-Solid-State Supercapacitors","authors":"M. Gao, Haishun Du","doi":"10.2174/2210298102666220609123822","DOIUrl":"https://doi.org/10.2174/2210298102666220609123822","url":null,"abstract":"\u0000\u0000In recent years, flexible all-solid-state supercapacitors have been widely used as the energy storage devices for various smart and wearable electronic devices. However, the design and fabrication of high-performance flexible supercapacitor electrodes is still challenging since most of the active materials used for supercapacitor electrodes lack the ability to form flexible and mechanically stable structures. Recently, cellulose nanomaterials (mainly include cellulose nanocrystals and cellulose nanofibrils) have gained extensive interests due to their large specific surface areas, versatile surface chemistry, high mechanical strength, and the ability to form mechanically stable structures (e.g., films, aerogels). These days, the design of flexible supercapacitor electrodes by combining cellulose nanomaterials with different active materials gradually attracted the attention of scholars. The main objective of this review is to give an overview of recent developments in the preparation of cellulose nanomaterials based flexible all-solid-state supercapacitor electrodes. The fabrication approach, structure characterization, and electrochemical performance of the invented cellulose nanomaterials based flexible supercapacitor are elaborated. Also, the current challenges and future outlook for the design and fabrication of cellulose nanomaterials based flexible all-solid-state supercapacitor are proposed.\u0000","PeriodicalId":184819,"journal":{"name":"Current Chinese Science","volume":"43 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"131581771","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}
The versatile 2-alkynylbenzamde has been reported to produce many privileged skeletons, like isoquinolin-1-ones, isocoumarin-1-imines, isoindolin-1-ones, and isobenzofuran-1-imines. Recently, we reported the projected transformation using copper salt (CuCl2) as a catalyst under O2 atmosphere. To expand the scope of reaction we used another inexpensive metal salt MnO2 as catalyst The paper aims at exploring a manganese-catalyzed reaction of 2-alkynylbenzamide under O2 balloon for the synthesis of 3-hydroxylisoquinolin-1,4-dione. Results on reaction scope shows the 10 mol% MnO2 in O2 atmosphere and DCE solvent catalyzed the cyclization of 2-alkynylbenzamide to produce 3-hydroxylisoquinolin-1,4-diones in 40-68% isolated yields. The reaction proceeds through a regioselective N-center radical 6-endo-dig aza-cyclization pathway. We have developed a manganese-catalyzed cyclization of 2-alkynlbenzamide for the synthesis of 3-hydroxylisoquinolin-1,4-diones under O2 balloon. It is believed that the N-center radical-based 6-endo dig aza-cyclization proceeded in a regioselective manner.
{"title":"Manganese-Catalyzed Radical 6-endo Azacyclization of 2‑Alkynylbenzamide for the Synthesis of 3‑Hydroxylisoquinolin-1,4-dione.","authors":"Xiya Cheng, Xiaoyang Yan, Meng Li, S. Yadav, Yanfei Lin, Guanyinsheng Qiu","doi":"10.2174/2210298102666220524151115","DOIUrl":"https://doi.org/10.2174/2210298102666220524151115","url":null,"abstract":"\u0000\u0000The versatile 2-alkynylbenzamde has been reported to produce many privileged skeletons, like isoquinolin-1-ones, isocoumarin-1-imines, isoindolin-1-ones, and isobenzofuran-1-imines. Recently, we reported the projected transformation using copper salt (CuCl2) as a catalyst under O2 atmosphere. To expand the scope of reaction we used another inexpensive metal salt MnO2 as catalyst\u0000\u0000\u0000\u0000The paper aims at exploring a manganese-catalyzed reaction of 2-alkynylbenzamide under O2 balloon for the synthesis of 3-hydroxylisoquinolin-1,4-dione.\u0000\u0000\u0000\u0000Results on reaction scope shows the 10 mol% MnO2 in O2 atmosphere and DCE solvent catalyzed the cyclization of 2-alkynylbenzamide to produce 3-hydroxylisoquinolin-1,4-diones in 40-68% isolated yields. The reaction proceeds through a regioselective N-center radical 6-endo-dig aza-cyclization pathway.\u0000\u0000\u0000\u0000We have developed a manganese-catalyzed cyclization of 2-alkynlbenzamide for the synthesis of 3-hydroxylisoquinolin-1,4-diones under O2 balloon. It is believed that the N-center radical-based 6-endo dig aza-cyclization proceeded in a regioselective manner.\u0000","PeriodicalId":184819,"journal":{"name":"Current Chinese Science","volume":"261 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"116235568","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 : 2022-05-09DOI: 10.2174/2210298102666220509201554
Xiaoqian Huang, Jing Yan, Wen-hui Qu, Xiaoyi Li, Jianjun Tan
This study aims at exploring the advances in data repositories for predicting interactions between non-coding RNAs (ncRNAs) and corresponding proteins. NcRNAs are a class of ribonucleic acid that lack the potential for protein translation. A series of studies indicated that ncRNAs play critical roles in epigenetic regulations, chromatin remodeling, transcription process, and post-transcriptional processing. Since ncRNAs function with associated proteins during complex biological procedures, it is important to identify ncRNA-protein interactions, which will provide guidance for exploring the internal molecular mechanisms. Recently, a variety of machine learning methods have emerged, with the lower cost and time-saving advantages compared to experimental methods. In machine learning, the performance of classification models is often affected by the quality of input samples and their features. Thus, the study intends to introduce the related data sources used in predicting ncRNA-protein interactions (ncRPIs) based on machine learning. We searched related literature from different sources, including PubMed, Web of Science, and Scopus, using the search terms “machine learning”, “repository”, “non-coding RNA”, and “protein”. In this work, we described the databases applied to the dataset construction and feature representation in the ncRPIs prediction task. This study reviews the application of the benchmark dataset construction and conventional feature representation during ncRPI prediction processes. Furthermore, the source, main functions, and development status of each database are also discussed in this work. With the development of high-throughput technologies for generating ncRPIs and constructing related databases, machine learning would become a necessary research means and enrich the prediction methods of ncRPIs. Due to an increase in improved databases, the resources of molecular structures, functions, and genetic information for data mining have increased, enhancing the credibility of ncRPI prediction based on machine learning. We believe that the databases will be more widely used in disease research, drug development, and many other fields.
本研究旨在探索用于预测非编码rna (ncRNAs)与相应蛋白质之间相互作用的数据存储库的进展。ncrna是一类缺乏蛋白质翻译潜力的核糖核酸。一系列研究表明，ncrna在表观遗传调控、染色质重塑、转录过程和转录后加工中发挥着关键作用。由于ncrna在复杂的生物学过程中与相关蛋白一起发挥作用，因此确定ncrna与蛋白质的相互作用非常重要，这将为探索内部分子机制提供指导。最近出现了各种各样的机器学习方法，与实验方法相比具有成本更低、节省时间的优势。在机器学习中，分类模型的性能经常受到输入样本质量及其特征的影响。因此，本研究打算介绍基于机器学习预测ncrna -蛋白相互作用(ncrpi)的相关数据源。我们检索了PubMed、Web of Science和Scopus等不同来源的相关文献，检索词包括“机器学习”、“知识库”、“非编码RNA”和“蛋白质”。在这项工作中，我们描述了应用于ncrpi预测任务的数据集构建和特征表示的数据库。本文综述了基准数据集构建和常规特征表示在ncRPI预测过程中的应用。此外，本文还对各数据库的来源、主要功能和发展现状进行了讨论。随着ncrpi高通量生成技术和相关数据库构建技术的发展，机器学习将成为一种必要的研究手段，丰富ncrpi的预测方法。由于改进数据库的增加，用于数据挖掘的分子结构、功能和遗传信息资源增加，增强了基于机器学习的ncRPI预测的可信度。我们相信，这些数据库将在疾病研究、药物开发和许多其他领域得到更广泛的应用。
{"title":"Advances in Data Repositories for ncRNA-Protein Interaction Predictions Based on Machine Learning: A Mini-Review","authors":"Xiaoqian Huang, Jing Yan, Wen-hui Qu, Xiaoyi Li, Jianjun Tan","doi":"10.2174/2210298102666220509201554","DOIUrl":"https://doi.org/10.2174/2210298102666220509201554","url":null,"abstract":"\u0000\u0000This study aims at exploring the advances in data repositories for predicting interactions between non-coding RNAs (ncRNAs) and corresponding proteins. NcRNAs are a class of ribonucleic acid that lack the potential for protein translation. A series of studies indicated that ncRNAs play critical roles in epigenetic regulations, chromatin remodeling, transcription process, and post-transcriptional processing. Since ncRNAs function with associated proteins during complex biological procedures, it is important to identify ncRNA-protein interactions, which will provide guidance for exploring the internal molecular mechanisms. Recently, a variety of machine learning methods have emerged, with the lower cost and time-saving advantages compared to experimental methods. In machine learning, the performance of classification models is often affected by the quality of input samples and their features. Thus, the study intends to introduce the related data sources used in predicting ncRNA-protein interactions (ncRPIs) based on machine learning.\u0000\u0000\u0000\u0000We searched related literature from different sources, including PubMed, Web of Science, and Scopus, using the search terms “machine learning”, “repository”, “non-coding RNA”, and “protein”. In this work, we described the databases applied to the dataset construction and feature representation in the ncRPIs prediction task.\u0000\u0000\u0000\u0000This study reviews the application of the benchmark dataset construction and conventional feature representation during ncRPI prediction processes. Furthermore, the source, main functions, and development status of each database are also discussed in this work.\u0000\u0000\u0000\u0000With the development of high-throughput technologies for generating ncRPIs and constructing related databases, machine learning would become a necessary research means and enrich the prediction methods of ncRPIs. Due to an increase in improved databases, the resources of molecular structures, functions, and genetic information for data mining have increased, enhancing the credibility of ncRPI prediction based on machine learning. We believe that the databases will be more widely used in disease research, drug development, and many other fields.\u0000","PeriodicalId":184819,"journal":{"name":"Current Chinese Science","volume":"437 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":"115936482","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 : 2022-04-27DOI: 10.2174/2210298102666220427122121
Cheng Yung Ming
There are many slopes in Hong Kong with loose fill and alluvium on the top. Under heavy rain, failure of slope and debris flow is commonly found. There are various processes and features associated with debris flow for which the engineers need to consider in the design. In the previous study by the authors, laboratory and field tests with different materials and sizes are used, and distinct element (DEM) analyses have been carried out for modelling the flow and segregation process. Following the previous laboratory and field tests, the debris flow process and the impact on a rigid barrier are monitored by the use of IOT technique in the current study. Several IOT sensors are installed as the pilot test which appear to be the pioneer work. The various design and installation details of an IOT monitoring system for a rigid debris flow barrier in Hong Kong is described in this paper.
{"title":"IOT Monitoring of Debris Flow for Rigid Barrier","authors":"Cheng Yung Ming","doi":"10.2174/2210298102666220427122121","DOIUrl":"https://doi.org/10.2174/2210298102666220427122121","url":null,"abstract":"\u0000\u0000There are many slopes in Hong Kong with loose fill and alluvium on the top. Under heavy rain, failure of slope and debris flow is commonly found. There are various processes and features associated with debris flow for which the engineers need to consider in the design.\u0000\u0000\u0000\u0000In the previous study by the authors, laboratory and field tests with different materials and sizes are used, and distinct element (DEM) analyses have been carried out for modelling the flow and segregation process.\u0000\u0000\u0000\u0000Following the previous laboratory and field tests, the debris flow process and the impact on a rigid barrier are monitored by the use of IOT technique in the current study. Several IOT sensors are installed as the pilot test which appear to be the pioneer work.\u0000\u0000\u0000\u0000The various design and installation details of an IOT monitoring system for a rigid debris flow barrier in Hong Kong is described in this paper.\u0000","PeriodicalId":184819,"journal":{"name":"Current Chinese Science","volume":"37 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"122165854","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 : 2022-04-16DOI: 10.2174/2210298102666220416211616
A. Yadav, C. Gautam
Perovskite glass ceramics have attracted the attention of researchers and scientists due to wide range of applications in energy storage devices, solar cells, photovoltaic cells etc. Barium titanate is the first discovered perovskite glass ceramics. After discovery of barium titanate, several perovskite glass ceramics have been discovered. Several substitutions have been also attempted for progress of perovskites. Barium strontium titanate is one of perovskite glass ceramics in which few barium ions are replaced by strontium ions. The crystal clamping is also found in few perovskite glass ceramics e.g. PbTiO3. In the present investigation, our focus is on the synthesis and crystallization behavior of barium strontium titanate borosilicate glass-ceramics in glass system 64[(Ba1-xSrx).TiO3]-30[2SiO2.B2O3]-5[K2O]-1[La2O3] (0.0 ≤ x ≤ 1.0). Synthesized glasses were characterized by differential thermal analysis, X-ray diffraction, and scanning electron microscopy. The crystallization behavior showed the formation of major crystalline phase of BaTiO3/ BaSrTiO3/ Ba1.91Sr0.09TiO4/ SrTiO3 along with some pyrochlore phase of Ba2TiSi2O8/ Sr2TiSi2O8/ Ba2Ti2B2O9/ Sr2B2O5. The crystalline phase formation depends upon both composition as well as the crystallization process. The crystal clamping was attributed tosynthesizing lass-ceramics samples during the crystallization. Bulk barium strontium titanate glass ceramics were successfully prepared by melt quench method. X-ray diffraction studies confirm the formation of major perovskite phase. During the crystallization of glasses, crystal clamping is attributed in the barium strontium titanate glass ceramics.
{"title":"Crystal Clamping in (Ba,Sr)TiO3 Borosilicate Glass Ceramics","authors":"A. Yadav, C. Gautam","doi":"10.2174/2210298102666220416211616","DOIUrl":"https://doi.org/10.2174/2210298102666220416211616","url":null,"abstract":"\u0000\u0000Perovskite glass ceramics have attracted the attention of researchers and scientists due to wide range of applications in energy storage devices, solar cells, photovoltaic cells etc. Barium titanate is the first discovered perovskite glass ceramics. After discovery of barium titanate, several perovskite glass ceramics have been discovered. Several substitutions have been also attempted for progress of perovskites. Barium strontium titanate is one of perovskite glass ceramics in which few barium ions are replaced by strontium ions. The crystal clamping is also found in few perovskite glass ceramics e.g. PbTiO3.\u0000\u0000\u0000\u0000In the present investigation, our focus is on the synthesis and crystallization behavior of barium strontium titanate borosilicate glass-ceramics in glass system 64[(Ba1-xSrx).TiO3]-30[2SiO2.B2O3]-5[K2O]-1[La2O3] (0.0 ≤ x ≤ 1.0).\u0000\u0000\u0000\u0000Synthesized glasses were characterized by differential thermal analysis, X-ray diffraction, and scanning electron microscopy.\u0000\u0000\u0000\u0000The crystallization behavior showed the formation of major crystalline phase of BaTiO3/ BaSrTiO3/ Ba1.91Sr0.09TiO4/ SrTiO3 along with some pyrochlore phase of Ba2TiSi2O8/ Sr2TiSi2O8/ Ba2Ti2B2O9/ Sr2B2O5. The crystalline phase formation depends upon both composition as well as the crystallization process. The crystal clamping was attributed tosynthesizing lass-ceramics samples during the crystallization.\u0000\u0000\u0000\u0000Bulk barium strontium titanate glass ceramics were successfully prepared by melt quench method. X-ray diffraction studies confirm the formation of major perovskite phase. During the crystallization of glasses, crystal clamping is attributed in the barium strontium titanate glass ceramics.\u0000","PeriodicalId":184819,"journal":{"name":"Current Chinese Science","volume":"51 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"126171979","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 : 2022-04-06DOI: 10.2174/2210298102666220406121814
Wajeeha Ansar, B. Raza
Breast cancer is the second leading cause of death of females worldwide. Mammograms are useful in early cancer diagnosis as well when the patient can sense symptoms or become observable. Inspection of mammograms in search of breast tumors is a difficult task that radiologists must carry out frequently. This paper provides a summary of possible strategies used in automated systems for a mammogram, especially focused on segmentation techniques used for cancer localization in mammograms. This article is intended to present a brief overview of nonexperts and beginners in this field. It starts with an overview of the mammograms, public and private available datasets, image processing techniques used for a mammogram, cancer classification followed by cancer segmentation using the machine, and deep learning techniques. The approaches used in these stages are summarized and their advantages and disadvantages with possible future research directions are discussed. In the future, we will train a model on medical images that can be used for mammograms and other medical images.
{"title":"Breast Cancer Segmentation in Mammogram using Artificial Intelligence and Image Processing: A Systematic Review","authors":"Wajeeha Ansar, B. Raza","doi":"10.2174/2210298102666220406121814","DOIUrl":"https://doi.org/10.2174/2210298102666220406121814","url":null,"abstract":"\u0000\u0000Breast cancer is the second leading cause of death of females worldwide. Mammograms are useful in early cancer diagnosis as well when the patient can sense symptoms or become observable. Inspection of mammograms in search of breast tumors is a difficult task that radiologists must carry out frequently.\u0000\u0000\u0000\u0000This paper provides a summary of possible strategies used in automated systems for a mammogram, especially focused on segmentation techniques used for cancer localization in mammograms.\u0000\u0000\u0000\u0000This article is intended to present a brief overview of nonexperts and beginners in this field. It starts with an overview of the mammograms, public and private available datasets, image processing techniques used for a mammogram, cancer classification followed by cancer segmentation using the machine, and deep learning techniques.\u0000\u0000\u0000\u0000The approaches used in these stages are summarized and their advantages and disadvantages with possible future research directions are discussed. In the future, we will train a model on medical images that can be used for mammograms and other medical images.\u0000","PeriodicalId":184819,"journal":{"name":"Current Chinese Science","volume":"22 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-04-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"116236374","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 : 2022-04-06DOI: 10.2174/2210298102666220406120341
Sharly Elgal N, J. Jayaraj, K. Muthusamy, Jasmine R, Krishnasamy Gopinath
Adathoda vasica is the most well-known medicinal herb to treat respiratory conditions. The leaves of Adathoda vasica show a stimulant effect on the respiratory system. Adathoda vasica leaves contain rich content of alkaloids which contributes to most of the pharmacological activity. This study is aimed to evaluate the effectiveness of Adathoda vasica extract against the respiratory pathogen Klebisella pneumoniae invivo and in animal modelMethods The effectiveness of the A.vasica extract to inhibit the chief respiratory pathogen, K. pneumoniae, in vivo CFU assay was carried out in animal models The bioactive compounds were screened through GC-MS and were docked with FIMG protein and COVID 19 proteins to assess the efficacy of the compounds against respiratory infection. The result reveal A.vasica as an effective herb against respiratory infection. The ethanol extract of A.vasica was subjected to GC-MS analysis and based on the percentage of peak area, three compounds were chosen for docking analysis for FIMG and SARS-CoV-2 proteins, which revealed higher binding affinity and interacted to the residues. The grater ZOI by disc diffusion assay and reduced CFU nin plant treated rat lung tissues confirm the antibacterial potential of A.vasica against K.pneumoniae
{"title":"Evaluating the potential of Adathoda vasica against respiratory infection caused by Klebsiella pneumoniae","authors":"Sharly Elgal N, J. Jayaraj, K. Muthusamy, Jasmine R, Krishnasamy Gopinath","doi":"10.2174/2210298102666220406120341","DOIUrl":"https://doi.org/10.2174/2210298102666220406120341","url":null,"abstract":"\u0000\u0000Adathoda vasica is the most well-known medicinal herb to treat respiratory conditions. The leaves of Adathoda vasica show a stimulant effect on the respiratory system. Adathoda vasica leaves contain rich content of alkaloids which contributes to most of the pharmacological activity.\u0000\u0000\u0000\u0000This study is aimed to evaluate the effectiveness of Adathoda vasica extract against the respiratory pathogen Klebisella pneumoniae invivo and in animal modelMethods\u0000The effectiveness of the A.vasica extract to inhibit the chief respiratory pathogen, K. pneumoniae, in vivo CFU assay was carried out in animal models The bioactive compounds were screened through GC-MS and were docked with FIMG protein and COVID 19 proteins to assess the efficacy of the compounds against respiratory infection.\u0000\u0000\u0000\u0000The result reveal A.vasica as an effective herb against respiratory infection. The ethanol extract of A.vasica was subjected to GC-MS analysis and based on the percentage of peak area, three compounds were chosen for docking analysis for FIMG and SARS-CoV-2 proteins, which revealed higher binding affinity and interacted to the residues. The grater ZOI by disc diffusion assay and reduced CFU nin plant treated rat lung tissues confirm the antibacterial potential of A.vasica against K.pneumoniae\u0000","PeriodicalId":184819,"journal":{"name":"Current Chinese Science","volume":"1 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-04-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"124378654","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 : 2022-04-04DOI: 10.2174/2210298102666220404102936
S. Parveen
Platinum-based drugs have been proved as one of the prevalent successes in the field of inorganic medicinal chemistry. So far, three generations of platinum-based drugs are in the market and are recognized to play critical roles in the treatment of various types of tumors. The most commonly used anticancer chemotherapeutics worldwide are particularly cisplatin, oxaliplatin, and carboplatin. They are known to exhibit prominent and interesting chemo-therapeutic effects. Nevertheless, Pt chemotherapy can be limited in transformative clinical implementation owing to the severe side effects triggered by off-target activity and lowered efficacy because of acquired/intrinsic resistance in some cancer types. Incidentally, monofunctional Pt complexes, those bearing one labile ligand, initially studied in the late 1980s, are again enticing renewed attention. in comparison to the bifunctional anticancer complexes, bearing two labile ligands, viz., cisplatin which creates a distortion in the DNA strands by forming inter-and intrastrand crosslinks, monofunctional Pt(II) complexes were found to exclusively bind to DNA via a solo coordination site revealed by the one leaving chloride group. However, till date, no other non-platinum metal-based anticancer drug has been able to efficaciously pass all stages of clinical trials. Hence, the hunt for novel Pt-based anticancer drug is being pursued vigorously for the reason that they still play a principal role in the chemotherapeutic profiles of almost 50% of all cancer patients. Meanwhile, the major significant goals in the search for new Pt chemotherapeutic drugs is to focus- a) on exploiting their potential, b) averting the undesirable side effects, c) in curing resistant tumors, and d) in refining the cellular pharmacokinetic regimes. This mini review highlights the numerous continuing efforts to produce the next generation of Pt anticancer drugs.
{"title":"Platinum-based cancer chemotherapeutics: Recent trends and future perspectives","authors":"S. Parveen","doi":"10.2174/2210298102666220404102936","DOIUrl":"https://doi.org/10.2174/2210298102666220404102936","url":null,"abstract":"\u0000\u0000Platinum-based drugs have been proved as one of the prevalent successes in the field of inorganic medicinal chemistry. So far, three generations of platinum-based drugs are in the market and are recognized to play critical roles in the treatment of various types of tumors. The most commonly used anticancer chemotherapeutics worldwide are particularly cisplatin, oxaliplatin, and carboplatin. They are known to exhibit prominent and interesting chemo-therapeutic effects. Nevertheless, Pt chemotherapy can be limited in transformative clinical implementation owing to the severe side effects triggered by off-target activity and lowered efficacy because of acquired/intrinsic resistance in some cancer types. Incidentally, monofunctional Pt complexes, those bearing one labile ligand, initially studied in the late 1980s, are again enticing renewed attention. in comparison to the bifunctional anticancer complexes, bearing two labile ligands, viz., cisplatin which creates a distortion in the DNA strands by forming inter-and intrastrand crosslinks, monofunctional Pt(II) complexes were found to exclusively bind to DNA via a solo coordination site revealed by the one leaving chloride group. However, till date, no other non-platinum metal-based anticancer drug has been able to efficaciously pass all stages of clinical trials. Hence, the hunt for novel Pt-based anticancer drug is being pursued vigorously for the reason that they still play a principal role in the chemotherapeutic profiles of almost 50% of all cancer patients. Meanwhile, the major significant goals in the search for new Pt chemotherapeutic drugs is to focus- a) on exploiting their potential, b) averting the undesirable side effects, c) in curing resistant tumors, and d) in refining the cellular pharmacokinetic regimes. This mini review highlights the numerous continuing efforts to produce the next generation of Pt anticancer drugs.\u0000","PeriodicalId":184819,"journal":{"name":"Current Chinese Science","volume":"79 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"124117368","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 : 2022-04-04DOI: 10.2174/2210298102666220404103308
Qiong Liu, Junyan Wang, Yanzi Zhou, D. Xie
The H2O–Ar system has attracted broad interest in recent years because it is an important model to study inelastic scattering between atoms and triatomic molecules. A high-accuracy intermolecular potential energy surface (IPES) is the foundation for theoretical study on molecular collision dynamics for H2O–Ar. In addition, dipole moment surfaces (DMSs) are one of the prerequisites for spectral simulation. This study aims to obtain a full-dimensional intermolecular potential energy surface and dipole moment surfaces for the van der Waals complex H2O–Ar. In this study, ab initio energy points were computed at the frozen-core (FC) explicitly correlated coupled cluster [FC-CCSD(T)-F12a] level, with the augmented correlation-consistent polarized valence quadruple-zeta basis set plus bond functions. The permutation invariant polynomial neural network (PIP-NN) approach is adopted to fit the IPES, while the DMSs are constructed at the MP2/AVTZ level and fitted by the NN approach. With a root-mean-square-error (RMSE) of 0.284 cm-1, the IPES can accurately describe the motion of the H2O–Ar complex between R = 4 and 20 a0 in the energy range up to 10000 cm-1. The fitting errors of all the data points are 6.192 and 6.509 mDebye for the X and Z components, respectively. The global minimum of 140.633 cm-1 has the plane geometry, while the dipole moment of H2O–Ar is 1.853 Debye at the equilibrium structure. In summary, we report a full-dimensional intermolecular potential energy surface for H2O–Ar. These potentials precisely fit to CCSD(T)-F12a electronic energies with large basis set. The corresponding dipole moment surfaces have also been reported. In comparison with previous work, the employment of the high-level ab initio method will make our IPES more reliable. Several typical 2D contour plots of the IPES and DMSs are also shown. The argon atom has a weak effect on the dipole moment of the H2O–Ar complex. The FORTRAN codes to generate 6D potentials and dipole moments reported here are available on request from the authors.
{"title":"A full-dimensional ab initio intermolecular potential energy surface and dipole moment surfaces for H2O–Ar","authors":"Qiong Liu, Junyan Wang, Yanzi Zhou, D. Xie","doi":"10.2174/2210298102666220404103308","DOIUrl":"https://doi.org/10.2174/2210298102666220404103308","url":null,"abstract":"\u0000\u0000The H2O–Ar system has attracted broad interest in recent years because it is an important model to study inelastic scattering between atoms and triatomic molecules. A high-accuracy intermolecular potential energy surface (IPES) is the foundation for theoretical study on molecular collision dynamics for H2O–Ar. In addition, dipole moment surfaces (DMSs) are one of the prerequisites for spectral simulation.\u0000\u0000\u0000\u0000This study aims to obtain a full-dimensional intermolecular potential energy surface and dipole moment surfaces for the van der Waals complex H2O–Ar.\u0000\u0000\u0000\u0000In this study, ab initio energy points were computed at the frozen-core (FC) explicitly correlated coupled cluster [FC-CCSD(T)-F12a] level, with the augmented correlation-consistent polarized valence quadruple-zeta basis set plus bond functions. The permutation invariant polynomial neural network (PIP-NN) approach is adopted to fit the IPES, while the DMSs are constructed at the MP2/AVTZ level and fitted by the NN approach.\u0000\u0000\u0000\u0000With a root-mean-square-error (RMSE) of 0.284 cm-1, the IPES can accurately describe the motion of the H2O–Ar complex between R = 4 and 20 a0 in the energy range up to 10000 cm-1. The fitting errors of all the data points are 6.192 and 6.509 mDebye for the X and Z components, respectively. The global minimum of 140.633 cm-1 has the plane geometry, while the dipole moment of H2O–Ar is 1.853 Debye at the equilibrium structure.\u0000\u0000\u0000\u0000In summary, we report a full-dimensional intermolecular potential energy surface for H2O–Ar. These potentials precisely fit to CCSD(T)-F12a electronic energies with large basis set. The corresponding dipole moment surfaces have also been reported. In comparison with previous work, the employment of the high-level ab initio method will make our IPES more reliable. Several typical 2D contour plots of the IPES and DMSs are also shown. The argon atom has a weak effect on the dipole moment of the H2O–Ar complex. The FORTRAN codes to generate 6D potentials and dipole moments reported here are available on request from the authors.\u0000","PeriodicalId":184819,"journal":{"name":"Current Chinese Science","volume":"5 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"124043825","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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