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":"50 1","pages":""},"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}
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":"130 1","pages":""},"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}
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":"26 1","pages":""},"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}
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":"3 1","pages":""},"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}
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":"ahead-of-print 1","pages":""},"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}
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":"53 1","pages":""},"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}
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":"1 1","pages":""},"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}
Mariangela Agamennone, M. Fantacuzzi, Fabiana Pasquini
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.
{"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":"15 1","pages":""},"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}
{"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":"1 1","pages":""},"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}
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":"50 1","pages":""},"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}
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