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Proceedings of 7th International Electronic Conference on Medicinal Chemistry最新文献

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Synthesis of berberine-based Tdp1 inhibitors 小檗碱类Tdp1抑制剂的合成
Proceedings of 7th International Electronic Conference on Medicinal Chemistry Pub Date : 2021-11-03 DOI: 10.3390/ecmc2021-11525
E. Gladkova, I. Nechepurenko, A. Zakharenko, O. Luzina, K. Volcho, O. Lavrik, N. Salakhutdinov
{"title":"Synthesis of berberine-based Tdp1 inhibitors","authors":"E. Gladkova, I. Nechepurenko, A. Zakharenko, O. Luzina, K. Volcho, O. Lavrik, N. Salakhutdinov","doi":"10.3390/ecmc2021-11525","DOIUrl":"https://doi.org/10.3390/ecmc2021-11525","url":null,"abstract":"","PeriodicalId":20499,"journal":{"name":"Proceedings of 7th International Electronic Conference on Medicinal Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73020131","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
Sweet cherry extracts as natural potential anticancer agents 甜樱桃提取物是天然的潜在抗癌剂
Proceedings of 7th International Electronic Conference on Medicinal Chemistry Pub Date : 2021-11-03 DOI: 10.3390/ecmc2021-11484
M. Garrido, P. Cosme, J. Delgado-Adámez, S. Martillanes, J. Rocha-Pimienta, Ana B. Rodríguez, J. Espino
{"title":"Sweet cherry extracts as natural potential anticancer agents","authors":"M. Garrido, P. Cosme, J. Delgado-Adámez, S. Martillanes, J. Rocha-Pimienta, Ana B. Rodríguez, J. Espino","doi":"10.3390/ecmc2021-11484","DOIUrl":"https://doi.org/10.3390/ecmc2021-11484","url":null,"abstract":"","PeriodicalId":20499,"journal":{"name":"Proceedings of 7th International Electronic Conference on Medicinal Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73023576","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
Designing a late-stage type 2 diabetes mellitus model with brain insulin resistance and oxidative stress 设计伴有脑胰岛素抵抗和氧化应激的晚期2型糖尿病模型
Proceedings of 7th International Electronic Conference on Medicinal Chemistry Pub Date : 2021-11-03 DOI: 10.3390/ecmc2021-11504
R. Redondo-Castillejo, M. Hernández-Martín, L. García-García, J. Benedí, A. Macho-González, F. Sánchez-Muniz, S. Bastida, Alba Garcimartín, M. López-Oliva, A. Bocanegra
{"title":"Designing a late-stage type 2 diabetes mellitus model with brain insulin resistance and oxidative stress","authors":"R. Redondo-Castillejo, M. Hernández-Martín, L. García-García, J. Benedí, A. Macho-González, F. Sánchez-Muniz, S. Bastida, Alba Garcimartín, M. López-Oliva, A. Bocanegra","doi":"10.3390/ecmc2021-11504","DOIUrl":"https://doi.org/10.3390/ecmc2021-11504","url":null,"abstract":"","PeriodicalId":20499,"journal":{"name":"Proceedings of 7th International Electronic Conference on Medicinal Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73977044","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
Molecular docking study of iclaprim derivatives with potential antineoplastic activity 具有潜在抗肿瘤活性的伊克拉匹林衍生物分子对接研究
Proceedings of 7th International Electronic Conference on Medicinal Chemistry Pub Date : 2021-11-03 DOI: 10.3390/ecmc2021-11505
M. Mijajlovic, Teodora Tanasković, M. Nikolic, N. Nedeljković, A. Stanković, A. Bukonjic, D. Tomović, Nikola Anđelković, G. Radić
{"title":"Molecular docking study of iclaprim derivatives with potential antineoplastic activity","authors":"M. Mijajlovic, Teodora Tanasković, M. Nikolic, N. Nedeljković, A. Stanković, A. Bukonjic, D. Tomović, Nikola Anđelković, G. Radić","doi":"10.3390/ecmc2021-11505","DOIUrl":"https://doi.org/10.3390/ecmc2021-11505","url":null,"abstract":"","PeriodicalId":20499,"journal":{"name":"Proceedings of 7th International Electronic Conference on Medicinal Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82412206","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
Insights into binding specificity of human heart-type fatty-acid binding protein 人心脏型脂肪酸结合蛋白结合特异性的研究
Proceedings of 7th International Electronic Conference on Medicinal Chemistry Pub Date : 2021-11-03 DOI: 10.3390/ecmc2021-11480
D. Zelencova-Gopejenko, Rimants Metlāns, K. Jaudzems
{"title":"Insights into binding specificity of human heart-type fatty-acid binding protein","authors":"D. Zelencova-Gopejenko, Rimants Metlāns, K. Jaudzems","doi":"10.3390/ecmc2021-11480","DOIUrl":"https://doi.org/10.3390/ecmc2021-11480","url":null,"abstract":"","PeriodicalId":20499,"journal":{"name":"Proceedings of 7th International Electronic Conference on Medicinal Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85348334","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: 1
Silicon intake reduces hypercholesterolemia facilitating reverse cholesterol transport through intestinal activation of LXR/ABC transporters pathway in type 2 diabetic rats 摄入硅可降低高胆固醇血症，促进2型糖尿病大鼠通过肠道激活LXR/ABC转运蛋白通路的胆固醇逆向转运
Proceedings of 7th International Electronic Conference on Medicinal Chemistry Pub Date : 2021-11-03 DOI: 10.3390/ecmc2021-11503
Marina Hernández Martín, Rocío Redondo Castillejo, Paula Ortega Menéndez, María Martín Bartolomé, Alba Martínez García, Juan Montes Gómez, Adrián Macho González, Jimena Hornedo Seijas, Alba Garcimartín, A. Bocanegra, M. L. López Oliva
{"title":"Silicon intake reduces hypercholesterolemia facilitating reverse cholesterol transport through intestinal activation of LXR/ABC transporters pathway in type 2 diabetic rats","authors":"Marina Hernández Martín, Rocío Redondo Castillejo, Paula Ortega Menéndez, María Martín Bartolomé, Alba Martínez García, Juan Montes Gómez, Adrián Macho González, Jimena Hornedo Seijas, Alba Garcimartín, A. Bocanegra, M. L. López Oliva","doi":"10.3390/ecmc2021-11503","DOIUrl":"https://doi.org/10.3390/ecmc2021-11503","url":null,"abstract":"","PeriodicalId":20499,"journal":{"name":"Proceedings of 7th International Electronic Conference on Medicinal Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85734255","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 and structure-activity relationship of novel indolizinoindolones with in vitro antimalarial activity 新型吲哚嗪吲哚酮体外抗疟活性的合成及构效关系研究
Proceedings of 7th International Electronic Conference on Medicinal Chemistry Pub Date : 2021-11-03 DOI: 10.3390/ecmc2021-11567
Paulo Pacheco, Valentina Barcherini, Diana Fontinha, J. Legac, Philip J. Rosenthal, M. Prudêncio, Maria M. M. Santos
{"title":"Synthesis and structure-activity relationship of novel indolizinoindolones with in vitro antimalarial activity","authors":"Paulo Pacheco, Valentina Barcherini, Diana Fontinha, J. Legac, Philip J. Rosenthal, M. Prudêncio, Maria M. M. Santos","doi":"10.3390/ecmc2021-11567","DOIUrl":"https://doi.org/10.3390/ecmc2021-11567","url":null,"abstract":"","PeriodicalId":20499,"journal":{"name":"Proceedings of 7th International Electronic Conference on Medicinal Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90854336","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
Unraveling the binding mechanism of macrocycle peptides to PD-L1 through computational approaches 通过计算方法揭示大环肽与PD-L1的结合机制
Proceedings of 7th International Electronic Conference on Medicinal Chemistry Pub Date : 2021-11-03 DOI: 10.3390/ecmc2021-11575
Mariangela Agamennone, M. Fantacuzzi, Fabiana Pasquini
{"title":"Unraveling the binding mechanism of macrocycle peptides to PD-L1 through computational approaches","authors":"Mariangela Agamennone, M. Fantacuzzi, Fabiana Pasquini","doi":"10.3390/ecmc2021-11575","DOIUrl":"https://doi.org/10.3390/ecmc2021-11575","url":null,"abstract":"3 Abstract PD-1, and its ligand PD-L1, represent a well-known immune checkpoint involved in the silencing of T-cells in the tumor environment. For this reason, they are the target of several mAb that are clinically used for cancer treatment with extraordinary results in some cases. Small molecule inhibitors of PD-L1 are under investigation as well, but they have been demonstrated to cause the dimerization of PD-L1. In the present work, we focused on peptide macrocycles that combine the specificity of mAb with smaller dimensions, better bioavailability, and lower production costs. In the attempt to understand the leading mechanism driving the binding of the known macrocycles to PD-L1, we focused on co-crystallized macrocycles (PDB IDs: 6PV9 and 5O4Y). These two ligands differ for just one residue (serine and sarcosine) but this difference accounts for an activity gap of two orders of magnitude (pIC50 8.79 and 6.24, respectively). As the analysis of crystallographic binding geometry does not provide explanations, we carried out a 500 ns molecular dynamics simulation on both complexes and the PD-L1 apo-form, aimed to get more insight into the binding process. The MD simulation revealed a different behavior of the two peptides: the most active resulted stable while the less active detaches from the target macromolecule maintaining a hydrophobic interaction with PD-L1 Tyr123. Interestingly, the same site was also detected by the analysis carried out with TRAPP (TRAnsient Pockets in Proteins), indicating it as a relevant hot spot to be exploited in the PD-L1 ligand design.","PeriodicalId":20499,"journal":{"name":"Proceedings of 7th International Electronic Conference on Medicinal Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79698522","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
Structural studies on SCL6A15 neutral amino acid transporter 中性氨基酸转运体SCL6A15的结构研究
Proceedings of 7th International Electronic Conference on Medicinal Chemistry Pub Date : 2021-11-03 DOI: 10.3390/ecmc2021-11471
Jędrzej Kukułowicz, M. Bajda
{"title":"Structural studies on SCL6A15 neutral amino acid transporter","authors":"Jędrzej Kukułowicz, M. Bajda","doi":"10.3390/ecmc2021-11471","DOIUrl":"https://doi.org/10.3390/ecmc2021-11471","url":null,"abstract":"","PeriodicalId":20499,"journal":{"name":"Proceedings of 7th International Electronic Conference on Medicinal Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82386117","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
New phenyl-glycinamide derivatives with hybrid structure as new effective anticonvulsant candidates 具有杂化结构的新型苯基甘氨酸酰胺衍生物是新型有效的抗惊厥药
Proceedings of 7th International Electronic Conference on Medicinal Chemistry Pub Date : 2021-11-03 DOI: 10.3390/ecmc2021-11463
M. Jakubiec, K. Kamiński, Michał Abram, M. Zagaja, M. Andres-Mach, A. Szewczyk, G. Latacz, B. Szulczyk, K. Socała, D. Nieoczym, P. Wlaź
{"title":"New phenyl-glycinamide derivatives with hybrid structure as new effective anticonvulsant candidates","authors":"M. Jakubiec, K. Kamiński, Michał Abram, M. Zagaja, M. Andres-Mach, A. Szewczyk, G. Latacz, B. Szulczyk, K. Socała, D. Nieoczym, P. Wlaź","doi":"10.3390/ecmc2021-11463","DOIUrl":"https://doi.org/10.3390/ecmc2021-11463","url":null,"abstract":"","PeriodicalId":20499,"journal":{"name":"Proceedings of 7th International Electronic Conference on Medicinal Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85958040","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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