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Computational studies of closely related 2-cyanopyrimidine, pyrimidine-2-carboximidamide and 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine with a potency against SARS-CoV-2 密切相关的 2-氰基嘧啶、嘧啶-2-甲脒和 2,4,6-三(2-嘧啶基)-1,3,5-三嗪对 SARS-CoV-2 的药效计算研究
Monatshefte für Chemie - Chemical Monthly Pub Date : 2023-11-01 DOI: 10.21203/rs.3.rs-3150256/v1
T. Taşkın-Tok, D. Safin
{"title":"Computational studies of closely related 2-cyanopyrimidine, pyrimidine-2-carboximidamide and 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine with a potency against SARS-CoV-2","authors":"T. Taşkın-Tok, D. Safin","doi":"10.21203/rs.3.rs-3150256/v1","DOIUrl":"https://doi.org/10.21203/rs.3.rs-3150256/v1","url":null,"abstract":"2-Cyanopyrimidine (2-CN-Pym), pyrimidine-2-carboximidamide (Pym-2-cia) and 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine (TPymT), which are related to each other through chemical transformations from 2-CN-Pym through Pym-2-cia to TPymT, were computationally studied. The strcutures of all the reported compounds were optimized by the DFT calculations to reveal their fine features (electronic and optical). ADMET properties of 2-CN-Pym, Pym-2-cia and TPymT were also predicted using a set of on-line tools (SwissADME, BOILED-Egg and ProTox-II). Potential inhibition activity of 2-CN-Pym, Pym-2-cia and TPymT toward a series of the SARS-CoV-2 proteins was studied using a molecular docking approach, which revealed that both 2-CN-Pym and Pym-2-cia are the best inhibitors of RdRp-RNA, while TPymT exhibits the best activity toward nonstructural protein 14 (N7-MTase).","PeriodicalId":19044,"journal":{"name":"Monatshefte für Chemie - Chemical Monthly","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139305701","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
Computational studies of closely related 2-cyanopyrimidine, pyrimidine-2-carboximidamide and 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine with a potency against SARS-CoV-2 密切相关的2-氰嘧啶、嘧啶-2-carboximidamide和2,4,6-三(2-嘧啶基)-1,3,5-三嗪对SARS-CoV-2效力的计算研究
Monatshefte für Chemie - Chemical Monthly Pub Date : 2023-11-01 DOI: 10.1007/s00706-023-03133-9
Tugba Taskin-Tok, Damir A. Safin
{"title":"Computational studies of closely related 2-cyanopyrimidine, pyrimidine-2-carboximidamide and 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine with a potency against SARS-CoV-2","authors":"Tugba Taskin-Tok, Damir A. Safin","doi":"10.1007/s00706-023-03133-9","DOIUrl":"https://doi.org/10.1007/s00706-023-03133-9","url":null,"abstract":"","PeriodicalId":19044,"journal":{"name":"Monatshefte für Chemie - Chemical Monthly","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135272847","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
Evaluating the green credentials of flow chemistry towards industrial applications 评估流动化学在工业应用中的绿色证书
Monatshefte für Chemie - Chemical Monthly Pub Date : 2023-10-24 DOI: 10.1007/s00706-023-03130-y
Sravanthi Chada, Kumber Singh, Nitin Tandon, Runjhun Tandon, None Himanshu
{"title":"Evaluating the green credentials of flow chemistry towards industrial applications","authors":"Sravanthi Chada, Kumber Singh, Nitin Tandon, Runjhun Tandon, None Himanshu","doi":"10.1007/s00706-023-03130-y","DOIUrl":"https://doi.org/10.1007/s00706-023-03130-y","url":null,"abstract":"","PeriodicalId":19044,"journal":{"name":"Monatshefte für Chemie - Chemical Monthly","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135265736","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
Rate enhancement of Os(VIII) catalyzed L-phenylalanine oxidation by hexacyanoferrate(III) by CTAB micellar medium: a kinetic study 六氰铁酸盐(III)在CTAB胶束介质上催化Os(VIII)加速l -苯丙氨酸氧化的动力学研究
Monatshefte für Chemie - Chemical Monthly Pub Date : 2023-10-24 DOI: 10.1007/s00706-023-03124-w
Abhishek Srivastava, Madhav Krishna Goswami, Deepika Tiwari, Neetu Srivastava, Krishna Srivastava
{"title":"Rate enhancement of Os(VIII) catalyzed L-phenylalanine oxidation by hexacyanoferrate(III) by CTAB micellar medium: a kinetic study","authors":"Abhishek Srivastava, Madhav Krishna Goswami, Deepika Tiwari, Neetu Srivastava, Krishna Srivastava","doi":"10.1007/s00706-023-03124-w","DOIUrl":"https://doi.org/10.1007/s00706-023-03124-w","url":null,"abstract":"","PeriodicalId":19044,"journal":{"name":"Monatshefte für Chemie - Chemical Monthly","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135266210","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
Synthesis of N-monosubstituted ureas in a mixture of choline chloride and aluminium nitrate as a simple, efficient, and selective process 在氯化胆碱和硝酸铝的混合物中合成n -单取代脲是一种简单、高效和选择性的方法
Monatshefte für Chemie - Chemical Monthly Pub Date : 2023-10-10 DOI: 10.1007/s00706-023-03131-x
Mohammadreza Jafari, Atefeh Darvishi, Akbar Heydari
{"title":"Synthesis of N-monosubstituted ureas in a mixture of choline chloride and aluminium nitrate as a simple, efficient, and selective process","authors":"Mohammadreza Jafari, Atefeh Darvishi, Akbar Heydari","doi":"10.1007/s00706-023-03131-x","DOIUrl":"https://doi.org/10.1007/s00706-023-03131-x","url":null,"abstract":"","PeriodicalId":19044,"journal":{"name":"Monatshefte für Chemie - Chemical Monthly","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136295572","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
Fabrication of polymer-modified carbon sensor and its application in the electrochemical determination of indigo carmine 聚合物修饰碳传感器的制备及其在电化学测定靛蓝胭脂红中的应用
Monatshefte für Chemie - Chemical Monthly Pub Date : 2023-10-10 DOI: 10.1007/s00706-023-03129-5
J. G. Manjunatha, N. Prinith Subbaiah, N. Hareesha, C. Raril, Ammar M. Tighezza, Munirah D. Albaqami
{"title":"Fabrication of polymer-modified carbon sensor and its application in the electrochemical determination of indigo carmine","authors":"J. G. Manjunatha, N. Prinith Subbaiah, N. Hareesha, C. Raril, Ammar M. Tighezza, Munirah D. Albaqami","doi":"10.1007/s00706-023-03129-5","DOIUrl":"https://doi.org/10.1007/s00706-023-03129-5","url":null,"abstract":"","PeriodicalId":19044,"journal":{"name":"Monatshefte für Chemie - Chemical Monthly","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136296015","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
Design, synthesis, and anti-breast tumor activity of novel combretastatin A-4 analogues 新型combretastatin A-4类似物的设计、合成和抗乳腺肿瘤活性
Monatshefte für Chemie - Chemical Monthly Pub Date : 2023-09-29 DOI: 10.1007/s00706-023-03127-7
Yiting Gao, Jinfang Li, Teng Ma
{"title":"Design, synthesis, and anti-breast tumor activity of novel combretastatin A-4 analogues","authors":"Yiting Gao, Jinfang Li, Teng Ma","doi":"10.1007/s00706-023-03127-7","DOIUrl":"https://doi.org/10.1007/s00706-023-03127-7","url":null,"abstract":"","PeriodicalId":19044,"journal":{"name":"Monatshefte für Chemie - Chemical Monthly","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135133347","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
Quantification of ferulic acid using square-wave voltammetric method at an unmodified boron-doped diamond electrode 在未修饰的掺硼金刚石电极上用方波伏安法定量阿魏酸
Monatshefte für Chemie - Chemical Monthly Pub Date : 2023-09-29 DOI: 10.1007/s00706-023-03126-8
Pınar Talay Pınar, Hemn A. H. Barzani, Hoshyar Saadi Ali, Yavuz Yardım
{"title":"Quantification of ferulic acid using square-wave voltammetric method at an unmodified boron-doped diamond electrode","authors":"Pınar Talay Pınar, Hemn A. H. Barzani, Hoshyar Saadi Ali, Yavuz Yardım","doi":"10.1007/s00706-023-03126-8","DOIUrl":"https://doi.org/10.1007/s00706-023-03126-8","url":null,"abstract":"","PeriodicalId":19044,"journal":{"name":"Monatshefte für Chemie - Chemical Monthly","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135199953","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Interaction of anilines substituted in ortho-positions by alkenyl groups with thionyl chloride 邻位被烯基取代的苯胺与亚硫酰氯的相互作用
Monatshefte für Chemie - Chemical Monthly Pub Date : 2023-09-26 DOI: 10.1007/s00706-023-03122-y
Lyaysan R. Latypova, Gulsum S. Usmanova, Shamil M. Salikhov, Akhat G. Mustafin
{"title":"Interaction of anilines substituted in ortho-positions by alkenyl groups with thionyl chloride","authors":"Lyaysan R. Latypova, Gulsum S. Usmanova, Shamil M. Salikhov, Akhat G. Mustafin","doi":"10.1007/s00706-023-03122-y","DOIUrl":"https://doi.org/10.1007/s00706-023-03122-y","url":null,"abstract":"","PeriodicalId":19044,"journal":{"name":"Monatshefte für Chemie - Chemical Monthly","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"134957894","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
Fast Claisen condensation reaction optimization in a continuous flow reactor 连续流反应器中快速Claisen缩合反应优化
Monatshefte für Chemie - Chemical Monthly Pub Date : 2023-09-25 DOI: 10.1007/s00706-023-03121-z
Stanisław Michałek, Antoni Powała, Lidia Gurba-Bryśkiewicz, Natalia Piórkowska, Patrycja Olejkowska, Abdellah Yamani, Zbigniew Ochal, Krzysztof Dubiel, Maciej Wieczorek
{"title":"Fast Claisen condensation reaction optimization in a continuous flow reactor","authors":"Stanisław Michałek, Antoni Powała, Lidia Gurba-Bryśkiewicz, Natalia Piórkowska, Patrycja Olejkowska, Abdellah Yamani, Zbigniew Ochal, Krzysztof Dubiel, Maciej Wieczorek","doi":"10.1007/s00706-023-03121-z","DOIUrl":"https://doi.org/10.1007/s00706-023-03121-z","url":null,"abstract":"Abstract In our previous study, we described the batch synthesis of CPL304110, an innovative pan-FGFR inhibitor. Herein, we transferred the Claisen condensation reaction, one of the synthesis steps to a continuous flow reactor. A simple solvent switch from ethanol to tetrahydrofuran shortened the original reaction time from 20 h to 10 min. With the use of the design of experiment method and program Statistica ® , we optimized reaction parameters and increased the reaction yields from 73 to 84% with greatly shortened reaction times (20 h vs. 2 min), improved productivity (74.4 g h −1 ), and increased space–time yield (3720 kg h −1 m −3 ). Graphical abstract","PeriodicalId":19044,"journal":{"name":"Monatshefte für Chemie - Chemical Monthly","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135815208","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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