: We have reported herein a simple and efficient synthesis method of thymyl ethers for structural modifications of natural products such as monoterpenoids and studies of ether derivatives of thymol in biological importance. The investigations showed that thymol reacts very smoothly with different types of substituted acetanilides. The synthesized compounds have been tested for their bacterial potency against four bacterial species. Such a structural modification will be beneficial in the field of pest management for designing the active molecules
{"title":"Synthesis and Antibacterial Activity of Thymyl Ethers","authors":"Jagdish U. Patil, P. N. Patil, N. Pawar","doi":"10.3390/ecsoc-25-11747","DOIUrl":"https://doi.org/10.3390/ecsoc-25-11747","url":null,"abstract":": We have reported herein a simple and efficient synthesis method of thymyl ethers for structural modifications of natural products such as monoterpenoids and studies of ether derivatives of thymol in biological importance. The investigations showed that thymol reacts very smoothly with different types of substituted acetanilides. The synthesized compounds have been tested for their bacterial potency against four bacterial species. Such a structural modification will be beneficial in the field of pest management for designing the active molecules","PeriodicalId":11441,"journal":{"name":"ECSOC-25","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78224301","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}
Ivette Morales-Salazar, S. L. Castañón-Alonso, Daniel Canseco-González, E. Díaz-Cervantes, E. González-Zamora, A. Islas-Jácome
: The synthesis of five new bis -furanyl-pyrrolo[3,4-b ]pyridin-5-ones in 30 to 40% yields through a domino sequence based on the Ugi-Zhu three-component reaction is described. Then, on the main protease M Pro (PDB: 6lu7) from the SARS-CoV-2, the synthesized products and co-crystallized ligands of M Pro were in silico evaluated using the docking technique, finding moderate to good binding energies and some interesting interactions, demonstrating that the ligand 8c can be considered as a drug candidate against the SARS-CoV-2-M Pro due to its LE value ( − 5.96 kcal/mol), which is better than other synthesized and reported molecules in the literature. At the same time, hydrophobic interactions play a crucial role in the ligand target molecular couplings, demonstrated through a hydrophobicity surfaces analysis. Finally, 8a and 8b can also be considered as drug candidates. Thus, some synthesized bis -furanyl-pyrrolo[3,4-b ]pyridin-5-ones may be used for further in vitro assays against the virus.
{"title":"Synthesis of New bis-furanyl-pyrrolo[3,4-b]pyridin-5-ones via the Ugi-Zhu Reaction and Docking Studies on the Main Protease (MPro) from SARS-CoV-2","authors":"Ivette Morales-Salazar, S. L. Castañón-Alonso, Daniel Canseco-González, E. Díaz-Cervantes, E. González-Zamora, A. Islas-Jácome","doi":"10.3390/ecsoc-25-11771","DOIUrl":"https://doi.org/10.3390/ecsoc-25-11771","url":null,"abstract":": The synthesis of five new bis -furanyl-pyrrolo[3,4-b ]pyridin-5-ones in 30 to 40% yields through a domino sequence based on the Ugi-Zhu three-component reaction is described. Then, on the main protease M Pro (PDB: 6lu7) from the SARS-CoV-2, the synthesized products and co-crystallized ligands of M Pro were in silico evaluated using the docking technique, finding moderate to good binding energies and some interesting interactions, demonstrating that the ligand 8c can be considered as a drug candidate against the SARS-CoV-2-M Pro due to its LE value ( − 5.96 kcal/mol), which is better than other synthesized and reported molecules in the literature. At the same time, hydrophobic interactions play a crucial role in the ligand target molecular couplings, demonstrated through a hydrophobicity surfaces analysis. Finally, 8a and 8b can also be considered as drug candidates. Thus, some synthesized bis -furanyl-pyrrolo[3,4-b ]pyridin-5-ones may be used for further in vitro assays against the virus.","PeriodicalId":11441,"journal":{"name":"ECSOC-25","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79969813","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}
Sónia C. S. Pinto, R. Gonçalves, S. Costa, M. Raposo
{"title":"Synthesis, Characterization and Evaluation of a Carbazolyl-BODIPY as a Fluorimetric Chemosensor for F- ","authors":"Sónia C. S. Pinto, R. Gonçalves, S. Costa, M. Raposo","doi":"10.3390/ecsoc-25-11752","DOIUrl":"https://doi.org/10.3390/ecsoc-25-11752","url":null,"abstract":"","PeriodicalId":11441,"journal":{"name":"ECSOC-25","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90258326","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}
Nuna L. P. Ramos, Rui Oliveira, S. Costa, M. Raposo
{"title":"Synthesis, Characterization and Preliminary Antibacterial Evaluation against Staphylococcus aureus of a New 2,4,5-Tri(hetero)arylimidazole Derivative Based on Azaindole Heterocycle","authors":"Nuna L. P. Ramos, Rui Oliveira, S. Costa, M. Raposo","doi":"10.3390/ecsoc-25-11781","DOIUrl":"https://doi.org/10.3390/ecsoc-25-11781","url":null,"abstract":"","PeriodicalId":11441,"journal":{"name":"ECSOC-25","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86261218","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}
M. Campos, Víctor M. Sánchez-Pedregal, Pablo López-Carracedo, R. Estévez, J. Estévez
A new β-turn inducer peptidomimetic incorporating 1-amino-1-aminomethylcyclohexane (compound 3) was synthetized and structurally studied. It was established that there is a rapid conformational equilibrium between the expected β-turn inducer structure and other extended conformations.
{"title":"Synthesis and Structural Study of a New β-Turn Inducer Peptidomimetic Incorporating 1-Amino-1-Aminomethylcyclohexane","authors":"M. Campos, Víctor M. Sánchez-Pedregal, Pablo López-Carracedo, R. Estévez, J. Estévez","doi":"10.3390/ecsoc-25-11684","DOIUrl":"https://doi.org/10.3390/ecsoc-25-11684","url":null,"abstract":"A new β-turn inducer peptidomimetic incorporating 1-amino-1-aminomethylcyclohexane (compound 3) was synthetized and structurally studied. It was established that there is a rapid conformational equilibrium between the expected β-turn inducer structure and other extended conformations.","PeriodicalId":11441,"journal":{"name":"ECSOC-25","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84198201","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}
: N -Arylamides are a ubiquitous component of a broad range of natural products and biologically active compounds. In this paper, a new synthetic protocol for the preparation of N arylamides was developed via the hypervalent iodine-mediated aza -Hofmann-type rearrangement of amidines. The reaction proceeded smoothly at 100 ◦ C in the presence of PhINTs in toluene solvent. The requisite amidine substrates were prepared from amines and nitriles by applying the Pinner reaction approach. Considering the easy access of amidines from nitriles, the overall process is the conversion of nitriles to acetanilide and N -arylamides. As an application of the protocol, the preparation of paracetamol from 4-cyanophenol is also described.
N -芳烯酰胺是广泛的天然产物和生物活性化合物的普遍成分。本文提出了一种利用高价碘介导的氨基偶氮霍夫曼型重排合成N芳酰胺的新方法。在100◦C甲苯溶剂中phint存在下，反应顺利进行。以胺和腈为原料，采用Pinner反应法制备了所需的酰胺类底物。考虑到酰胺很容易从腈中获得，整个过程是将腈转化为乙酰苯胺和N -芳酰胺。作为该工艺的应用，还介绍了4-氰酚制备扑热息痛的方法。
{"title":"A New Approach for the Synthesis of N-Arylamides Starting from Benzonitriles","authors":"P. Debnath","doi":"10.3390/ecsoc-25-11726","DOIUrl":"https://doi.org/10.3390/ecsoc-25-11726","url":null,"abstract":": N -Arylamides are a ubiquitous component of a broad range of natural products and biologically active compounds. In this paper, a new synthetic protocol for the preparation of N arylamides was developed via the hypervalent iodine-mediated aza -Hofmann-type rearrangement of amidines. The reaction proceeded smoothly at 100 ◦ C in the presence of PhINTs in toluene solvent. The requisite amidine substrates were prepared from amines and nitriles by applying the Pinner reaction approach. Considering the easy access of amidines from nitriles, the overall process is the conversion of nitriles to acetanilide and N -arylamides. As an application of the protocol, the preparation of paracetamol from 4-cyanophenol is also described.","PeriodicalId":11441,"journal":{"name":"ECSOC-25","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79466275","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 condensation products of cyanothioacetamide with aldehydes – (E)-arylmethylenyanothioacetamides – have proven to be readily available and multifunctional starting reagents in the chemistry of S,N-containing compounds. We decided to study the interaction of formaldehyde with thioamides as a possible way to obtain N-(hydroxymethylene)thioamides are promising thioamidoalkylating agents and new ligands for complexation. It was found that the reaction of thioamides and formaldehyde proceeds easily when the reagents are heated in the absence of catalysts in an aqueous-alcohol medium, and leads with good yields to the expected N-(hydroxymethylene)thioamides. Structure of N-(hydroxymethylene)thioamides 2 was confirmed by IR and NMR spectroscopy data.
{"title":"Synthesis of N-(hydroxymethylene)thioamides by N-hydroxymethylation of 2-cyanothioacrylamides","authors":"A. G. Levchenko, P. Dahno, V. Dotsenko","doi":"10.3390/ecsoc-25-11799","DOIUrl":"https://doi.org/10.3390/ecsoc-25-11799","url":null,"abstract":"The condensation products of cyanothioacetamide with aldehydes – (E)-arylmethylenyanothioacetamides – have proven to be readily available and multifunctional starting reagents in the chemistry of S,N-containing compounds. We decided to study the interaction of formaldehyde with thioamides as a possible way to obtain N-(hydroxymethylene)thioamides are promising thioamidoalkylating agents and new ligands for complexation. It was found that the reaction of thioamides and formaldehyde proceeds easily when the reagents are heated in the absence of catalysts in an aqueous-alcohol medium, and leads with good yields to the expected N-(hydroxymethylene)thioamides. Structure of N-(hydroxymethylene)thioamides 2 was confirmed by IR and NMR spectroscopy data.","PeriodicalId":11441,"journal":{"name":"ECSOC-25","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80990482","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}
Gourav Rakshit, S. Murtuja, Venkatesan Jayaprakash
{"title":"Design, Development, and In Silico Study of Pyrazoline-Based Mycobactin Analogs as Anti-Tubercular Agents","authors":"Gourav Rakshit, S. Murtuja, Venkatesan Jayaprakash","doi":"10.3390/ecsoc-25-11767","DOIUrl":"https://doi.org/10.3390/ecsoc-25-11767","url":null,"abstract":"","PeriodicalId":11441,"journal":{"name":"ECSOC-25","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79167880","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}
J. Coelho, Tatiana F. Vieira, R. Pereira, David M. Pereira, E. M. Castanheira, A. Fortes, S. Sousa, M. J. Fernandes, M. Gonçalves
: Specific structural modifications in eugenol molecule can simultaneously improve the biological activity and reduce side effects of the respective analogues. The esterification of eugenol by two different experimental procedures, and subsequently conversion of one of the esters into the corresponding oxirane was carried out. All derivatives obtained were then evaluated for their effect on the viability of Sf9 ( Spodoptera frugiperda ), cells. In addition, a structured-based inverted virtual screening protocol was employed to identify the potential proteins associated to the observed insecticidal activity. The encouraging results obtained allowed to establish a preliminary structure-activity relationship.
{"title":"Eugenol Ester Derivatives: Synthesis, Insecticidal Activity and Computational Studies","authors":"J. Coelho, Tatiana F. Vieira, R. Pereira, David M. Pereira, E. M. Castanheira, A. Fortes, S. Sousa, M. J. Fernandes, M. Gonçalves","doi":"10.3390/ecsoc-25-11787","DOIUrl":"https://doi.org/10.3390/ecsoc-25-11787","url":null,"abstract":": Specific structural modifications in eugenol molecule can simultaneously improve the biological activity and reduce side effects of the respective analogues. The esterification of eugenol by two different experimental procedures, and subsequently conversion of one of the esters into the corresponding oxirane was carried out. All derivatives obtained were then evaluated for their effect on the viability of Sf9 ( Spodoptera frugiperda ), cells. In addition, a structured-based inverted virtual screening protocol was employed to identify the potential proteins associated to the observed insecticidal activity. The encouraging results obtained allowed to establish a preliminary structure-activity relationship.","PeriodicalId":11441,"journal":{"name":"ECSOC-25","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74266929","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}
Teresa Sixto, M. E. Priano, J. J. Parajó, C. Trasar-Cepeda
{"title":"Is the Impact of Ethylammonium Nitrate on Soil Basal Respiration Modified by Addition of Aluminium Salt to Improve the Performance in Electrochemical Applications?","authors":"Teresa Sixto, M. E. Priano, J. J. Parajó, C. Trasar-Cepeda","doi":"10.3390/ecsoc-25-11789","DOIUrl":"https://doi.org/10.3390/ecsoc-25-11789","url":null,"abstract":"","PeriodicalId":11441,"journal":{"name":"ECSOC-25","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80889973","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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