José Ricardo A. Coelho, Tatiana F. Vieira, R. Pereira, D. Pereira, E. M. Castanheira, A. Fortes, S. Sousa, M. J. Fernandes, M. S. Gonçalves
: Eugenol, a natural phenolic allyl benzene that has been used as an active lead compound showing significant biological activities, including insecticidal effects on a wide variety of domestic arthropod pests, was used as the main reagent in the present work. Ester eugenol derivatives were synthesized and evaluated for their insecticidal activities against the Spodoptera frugiperda cell line. Studies of structure-based inverted virtual screening were carried out in order to identify the potential targets associated with the obtained insecticidal activity. The results indicate that the insecticide activity observed is most likely a result of the interaction of these molecules with the odorant-binding proteins and/or with acetylcholinesterase.
{"title":"Synthesis, Insecticidal Activity and Computational Studies of Eugenol-Based Insecticides","authors":"José Ricardo A. Coelho, Tatiana F. Vieira, R. Pereira, D. Pereira, E. M. Castanheira, A. Fortes, S. Sousa, M. J. Fernandes, M. S. Gonçalves","doi":"10.3390/ecsoc-26-13649","DOIUrl":"https://doi.org/10.3390/ecsoc-26-13649","url":null,"abstract":": Eugenol, a natural phenolic allyl benzene that has been used as an active lead compound showing significant biological activities, including insecticidal effects on a wide variety of domestic arthropod pests, was used as the main reagent in the present work. Ester eugenol derivatives were synthesized and evaluated for their insecticidal activities against the Spodoptera frugiperda cell line. Studies of structure-based inverted virtual screening were carried out in order to identify the potential targets associated with the obtained insecticidal activity. The results indicate that the insecticide activity observed is most likely a result of the interaction of these molecules with the odorant-binding proteins and/or with acetylcholinesterase.","PeriodicalId":255032,"journal":{"name":"The 26th International Electronic Conference on Synthetic Organic Chemistry","volume":"41 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"127132740","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}
{"title":"Transition Metal-Catalyzed, “Ligand Free” P–C Coupling Reactions under MW Conditions","authors":"Bianka Huszár, Z. Mucsi, G. Keglevich","doi":"10.3390/ecsoc-26-13647","DOIUrl":"https://doi.org/10.3390/ecsoc-26-13647","url":null,"abstract":"","PeriodicalId":255032,"journal":{"name":"The 26th International Electronic Conference on Synthetic Organic Chemistry","volume":"5 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"121169046","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. Patil, Tejasweeni Girase, Sulbha G. Patil, H. Suryawanshi, S. Patil
: Liposomes are artificial vesicles encapsulating the drug moiety. The structural adaptability of liposomes has been employed to make them drug carriers for smart delivery systems, improving bioavailability, stability, target delivery, etc. However, conventional liposomes have some drawbacks, such as limited payload, shorter in vivo circulatory lifespan, unregulated releasing properties, rapid clearance from bloodstream, etc. Polymeric modification of the liposomes addressed and effectively overcame all the drawbacks of conventional liposomes. Polymeric materials offer indefinite structural diversity, thus a substantial portion of the materials has been employed for drug-targeting methods and controlled drug release. Conjugation of liposomes and polymers develops a hybrid vesicle with intermediary physicochemical and stimulus responsive properties (pH, temperature, etc.). The reliability of liposomes with respect to pH, nature of drug moiety, enzyme, and immune response can be strengthened by polymers. Polymer modified liposomes also enhance the pharmacokinetic and pharmacodynamic profile of the drug moiety. The form of polymer, cross-linking agent, interaction, and bonding used during polymerized modification of liposomes all have an impact on their activity. According to the extensive review of the literature that is accessible in the different data sources, research in this field is proactively involved in the synthesis of newer polymeric materials, and the supramolecular structuring of the different chemicals.
{"title":"Conjugated Polymeric Liposomes: A Hybrid Carrier for Contemporary Drug Delivery","authors":"J. Patil, Tejasweeni Girase, Sulbha G. Patil, H. Suryawanshi, S. Patil","doi":"10.3390/ecsoc-26-13640","DOIUrl":"https://doi.org/10.3390/ecsoc-26-13640","url":null,"abstract":": Liposomes are artificial vesicles encapsulating the drug moiety. The structural adaptability of liposomes has been employed to make them drug carriers for smart delivery systems, improving bioavailability, stability, target delivery, etc. However, conventional liposomes have some drawbacks, such as limited payload, shorter in vivo circulatory lifespan, unregulated releasing properties, rapid clearance from bloodstream, etc. Polymeric modification of the liposomes addressed and effectively overcame all the drawbacks of conventional liposomes. Polymeric materials offer indefinite structural diversity, thus a substantial portion of the materials has been employed for drug-targeting methods and controlled drug release. Conjugation of liposomes and polymers develops a hybrid vesicle with intermediary physicochemical and stimulus responsive properties (pH, temperature, etc.). The reliability of liposomes with respect to pH, nature of drug moiety, enzyme, and immune response can be strengthened by polymers. Polymer modified liposomes also enhance the pharmacokinetic and pharmacodynamic profile of the drug moiety. The form of polymer, cross-linking agent, interaction, and bonding used during polymerized modification of liposomes all have an impact on their activity. According to the extensive review of the literature that is accessible in the different data sources, research in this field is proactively involved in the synthesis of newer polymeric materials, and the supramolecular structuring of the different chemicals.","PeriodicalId":255032,"journal":{"name":"The 26th International Electronic Conference on Synthetic Organic Chemistry","volume":"92 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"115031911","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}
Sandra Fernández-Fariña, Isabel Velo-Heleno, Lara Rouco, M. Martínez‐Calvo, Ana M. González-Noya
: In this work, we isolated a pentadentate [P 2 N 2 S] phosphine-thiocarbohydrazone ligand H 2 L with a bulky phosphine group in both linker domains that undergoes an oxidation process in solution. This ligand was synthesized by a direct reaction between two equivalents of 2-diphe-nylphosphinebenzaldehyde and one equivalent of thiocarbohydrazide. Two types of crystals de-rived from this ligand were obtained and studied using X-ray diffraction spectroscopy. One structure corresponds to the monooxidized ligand H 2 L(O) while the other indicates a dioxidation of the compound, H 2 L(OO).
{"title":"Oxidation Processes in a Phosphine-Thiocarbohydrazone Ligand","authors":"Sandra Fernández-Fariña, Isabel Velo-Heleno, Lara Rouco, M. Martínez‐Calvo, Ana M. González-Noya","doi":"10.3390/ecsoc-26-13559","DOIUrl":"https://doi.org/10.3390/ecsoc-26-13559","url":null,"abstract":": In this work, we isolated a pentadentate [P 2 N 2 S] phosphine-thiocarbohydrazone ligand H 2 L with a bulky phosphine group in both linker domains that undergoes an oxidation process in solution. This ligand was synthesized by a direct reaction between two equivalents of 2-diphe-nylphosphinebenzaldehyde and one equivalent of thiocarbohydrazide. Two types of crystals de-rived from this ligand were obtained and studied using X-ray diffraction spectroscopy. One structure corresponds to the monooxidized ligand H 2 L(O) while the other indicates a dioxidation of the compound, H 2 L(OO).","PeriodicalId":255032,"journal":{"name":"The 26th International Electronic Conference on Synthetic Organic Chemistry","volume":"1 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"121342417","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}
: A simple and fast procedure for estimation of the effect of chemical functionalization on the change in detonation properties of energetic materials is reported. The procedure consists of two levels. Computations at Level 1 can be performed with a pocket calculator. At Level 2, quantum-chemical calculations are needed, but these include only three computational tasks: vacuum-isolated molecule relaxation (PBE/DND) → crystal structure prediction (COMPASSII) → crystal cell relaxation (PBE/DND). Thus, we have analyzed transformation of both aromatic and aliphatic amines into the corresponding nitramines and diazo compounds. The calculations at Level 1 indicated that both crystal density ( d c ) and solid-state enthalpy of formation ( ∆ H f ) are always positive and increase detonation properties, while the calculations at Level 2 revealed the amines that are the most sensitive to such chemical transformation.
{"title":"A Facile Method for Assessing the Change in Detonation Properties during Chemical Functionalization: The Case of NH2→NHNO2 and NH2→=N+=N− Conversions","authors":"S. Bondarchuk","doi":"10.3390/ecsoc-26-13566","DOIUrl":"https://doi.org/10.3390/ecsoc-26-13566","url":null,"abstract":": A simple and fast procedure for estimation of the effect of chemical functionalization on the change in detonation properties of energetic materials is reported. The procedure consists of two levels. Computations at Level 1 can be performed with a pocket calculator. At Level 2, quantum-chemical calculations are needed, but these include only three computational tasks: vacuum-isolated molecule relaxation (PBE/DND) → crystal structure prediction (COMPASSII) → crystal cell relaxation (PBE/DND). Thus, we have analyzed transformation of both aromatic and aliphatic amines into the corresponding nitramines and diazo compounds. The calculations at Level 1 indicated that both crystal density ( d c ) and solid-state enthalpy of formation ( ∆ H f ) are always positive and increase detonation properties, while the calculations at Level 2 revealed the amines that are the most sensitive to such chemical transformation.","PeriodicalId":255032,"journal":{"name":"The 26th International Electronic Conference on Synthetic Organic Chemistry","volume":"91 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"115220898","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 simple and efficient conditions for a Algar–Flynn–Oyamada reaction for the synthesis of 3-hydroxy-2-styryl-chromen-4-ones involving the grinding of different 1-(2 (cid:48) -hydroxy-phenyl)-5- aryl-penta-2,4-dien-1-ones with UHP (urea–hydrogen peroxide), pulverized potassium hydroxide and a few drops of ethanol at room temperature under solvent-free conditions are described. A presented protocol offers a faster reaction and a higher yield compared to conventional methods. The structure of the synthesized compounds was identified from their spectral data (IR, 1 H-NMR)
{"title":"Modified Algar–Flynn–Oyamada Reaction for the Synthesis of 3-Hydroxy-2-styryl-chromen-4-ones under Solvent-Free Conditions","authors":"Dinesh Kumar","doi":"10.3390/ecsoc-26-13558","DOIUrl":"https://doi.org/10.3390/ecsoc-26-13558","url":null,"abstract":": The simple and efficient conditions for a Algar–Flynn–Oyamada reaction for the synthesis of 3-hydroxy-2-styryl-chromen-4-ones involving the grinding of different 1-(2 (cid:48) -hydroxy-phenyl)-5- aryl-penta-2,4-dien-1-ones with UHP (urea–hydrogen peroxide), pulverized potassium hydroxide and a few drops of ethanol at room temperature under solvent-free conditions are described. A presented protocol offers a faster reaction and a higher yield compared to conventional methods. The structure of the synthesized compounds was identified from their spectral data (IR, 1 H-NMR)","PeriodicalId":255032,"journal":{"name":"The 26th International Electronic Conference on Synthetic Organic Chemistry","volume":"130 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"123013415","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}
: In this work we present the microwave-assisted synthesis and in vitro acetylcholinesterase inhibition of a series of new caffeine derivatives. The design of these new compounds was inspired by the caffeine–pyrrolidine hybrids that act as AChE inhibitors and nAChR activators, previously reported by our group. All of the new caffeine analogs inhibited AChE. Among them, the compound 2b (1,3-dimethyl-7-(6-(piperidin-1-yl)hexyl)-3,7-dihydro-1H-purine-2,6-dione) showed the strongest effect (IC 50 = 0.17 µ M) on AChE, with higher potency than caffeine–pyrrolidine hybrids. These preliminary studies suggest that these new compounds might be interesting multifunctional drugs destined to stimulate cholinergic signage.
{"title":"New Caffeine Derivatives as Multitarget Agents for the Therapy of Alzheimer’s Disease","authors":"Brunella Biscussi, A. Murray","doi":"10.3390/ecsoc-26-13578","DOIUrl":"https://doi.org/10.3390/ecsoc-26-13578","url":null,"abstract":": In this work we present the microwave-assisted synthesis and in vitro acetylcholinesterase inhibition of a series of new caffeine derivatives. The design of these new compounds was inspired by the caffeine–pyrrolidine hybrids that act as AChE inhibitors and nAChR activators, previously reported by our group. All of the new caffeine analogs inhibited AChE. Among them, the compound 2b (1,3-dimethyl-7-(6-(piperidin-1-yl)hexyl)-3,7-dihydro-1H-purine-2,6-dione) showed the strongest effect (IC 50 = 0.17 µ M) on AChE, with higher potency than caffeine–pyrrolidine hybrids. These preliminary studies suggest that these new compounds might be interesting multifunctional drugs destined to stimulate cholinergic signage.","PeriodicalId":255032,"journal":{"name":"The 26th International Electronic Conference on Synthetic Organic Chemistry","volume":"18 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"129768183","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}
: Throughout history, viral epidemics of varying frequency and intensity have been responsible for inducing panic and causing widespread damage. The Nipah virus has one of the highest rates of fatalities of any infectious disease in the world. There have been cases when severe respiratory distress has resulted in death, and it is known that these cases can cause encephalitis. The appearance of the virus and its ability to spread are affected by several factors. Several strategies have been created to raise awareness about the need for personal hygiene and enhance surveillance within the contaminated zone. This work aimed to determine the characteristics of a previously unidentified protein linked with the fusion of Nipah henipavirus particles. The protein’s secondary structure comprises helix, sheet, turn, and secondary coil structures. The protein is a fusion protein. In addition, the estimated Ramachandran plot provided evidence of the accuracy of the modeled protein structure. This accuracy was then verified by the Z-score-based and local model quality evaluation methods. It is possible to think of the protein as a target for developing prospective therapeutic and vaccine candidates directed against the protein to fight viral infections.
{"title":"Computational Approaches for Structure-Based Molecular Characterization and Functional Annotation of the Fusion Protein of Nipah henipavirus","authors":"A. S. M. Saikat, R. Das, Madhab C. Das","doi":"10.3390/ecsoc-26-13530","DOIUrl":"https://doi.org/10.3390/ecsoc-26-13530","url":null,"abstract":": Throughout history, viral epidemics of varying frequency and intensity have been responsible for inducing panic and causing widespread damage. The Nipah virus has one of the highest rates of fatalities of any infectious disease in the world. There have been cases when severe respiratory distress has resulted in death, and it is known that these cases can cause encephalitis. The appearance of the virus and its ability to spread are affected by several factors. Several strategies have been created to raise awareness about the need for personal hygiene and enhance surveillance within the contaminated zone. This work aimed to determine the characteristics of a previously unidentified protein linked with the fusion of Nipah henipavirus particles. The protein’s secondary structure comprises helix, sheet, turn, and secondary coil structures. The protein is a fusion protein. In addition, the estimated Ramachandran plot provided evidence of the accuracy of the modeled protein structure. This accuracy was then verified by the Z-score-based and local model quality evaluation methods. It is possible to think of the protein as a target for developing prospective therapeutic and vaccine candidates directed against the protein to fight viral infections.","PeriodicalId":255032,"journal":{"name":"The 26th International Electronic Conference on Synthetic Organic Chemistry","volume":"47 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"128645300","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}
Elvira A. Khaybrakhmanova, Stanislav V. Kozyrev, T. V. Tyumkina, I. Ponedel’kina
: Chemical phosphorylation of hyaluronic acid (HA) remains an unresolved problem for the chemistry of this unique polysaccharide, since convenient phosphorylating reagents are not reactive enough to obtain HA phosphates (HA-P) with a satisfactory degree of esterification of hydroxyl groups. The synthesis of phosphates of low-molecular-weight (43 kDa) and high-molecular-weight (0.5–0.7 MDa) HA was undertaken using such reagents as sodium trimetaphosphate Na 3 P 3 O 9 , H 3 PO 4 , NaH 2 PO 4 /Na 2 HPO 4 , and anhydride P 2 O 5 . Solid-phase HA esterification with P 2 O 5 was found to be the most convenient and efficient method. The HA-P samples were characterized by XRF and NMR spectroscopy ( 31 P and 1 H-31 P) and contained, depending on the HA/P 2 O 5 ratio, 0.30–6.25% P wt., in the form of disubstituted mono-, di-, and polyphosphates.
{"title":"Phosphorylation of Hyaluronic Acid","authors":"Elvira A. Khaybrakhmanova, Stanislav V. Kozyrev, T. V. Tyumkina, I. Ponedel’kina","doi":"10.3390/ecsoc-26-13535","DOIUrl":"https://doi.org/10.3390/ecsoc-26-13535","url":null,"abstract":": Chemical phosphorylation of hyaluronic acid (HA) remains an unresolved problem for the chemistry of this unique polysaccharide, since convenient phosphorylating reagents are not reactive enough to obtain HA phosphates (HA-P) with a satisfactory degree of esterification of hydroxyl groups. The synthesis of phosphates of low-molecular-weight (43 kDa) and high-molecular-weight (0.5–0.7 MDa) HA was undertaken using such reagents as sodium trimetaphosphate Na 3 P 3 O 9 , H 3 PO 4 , NaH 2 PO 4 /Na 2 HPO 4 , and anhydride P 2 O 5 . Solid-phase HA esterification with P 2 O 5 was found to be the most convenient and efficient method. The HA-P samples were characterized by XRF and NMR spectroscopy ( 31 P and 1 H-31 P) and contained, depending on the HA/P 2 O 5 ratio, 0.30–6.25% P wt., in the form of disubstituted mono-, di-, and polyphosphates.","PeriodicalId":255032,"journal":{"name":"The 26th International Electronic Conference on Synthetic Organic Chemistry","volume":"15 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"122081985","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}
{"title":"Synthesis and Evaluation of an Azo Dye for the Chromogenic Detection of Metal Cations","authors":"Cátia D. F. Martins, M. Raposo, S. Costa","doi":"10.3390/ecsoc-26-13556","DOIUrl":"https://doi.org/10.3390/ecsoc-26-13556","url":null,"abstract":"","PeriodicalId":255032,"journal":{"name":"The 26th International Electronic Conference on Synthetic Organic Chemistry","volume":"5 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"128724841","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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