Proceedings of 4th International Electronic Conference on Medicinal Chemistry最新文献

{"title":"A new synthetic spiroketal: studies on antitumor activity on murine melanoma model In vivo and mechanism of action In vitro","authors":"P. Spanu, M. Fuggetta, F. Morelli, F. Ulgheri, F. Deligia, G. Loriga, P. Carta, Alberto Mannu, Veronica Trotta, Rosanna De Cicco, A. Barra, Enrica Zona","doi":"10.3390/ecmc-4-05621","DOIUrl":"https://doi.org/10.3390/ecmc-4-05621","url":null,"abstract":"","PeriodicalId":20450,"journal":{"name":"Proceedings of 4th International Electronic Conference on Medicinal Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76777810","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":"Molecular docking analyses of a few chalcone analogues into the ligand binding domain of EGFR in a search of anticancer agents","authors":"P. Reddy, M. Reddy, R. Reddy","doi":"10.3390/ECMC-4-05619","DOIUrl":"https://doi.org/10.3390/ECMC-4-05619","url":null,"abstract":"","PeriodicalId":20450,"journal":{"name":"Proceedings of 4th International Electronic Conference on Medicinal Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82661649","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":"High Efficiency Drug Repurposing for New Antifungal Agents","authors":"Jong H. Kim, K. Chan, Luisa W Cheng, L. Tell, B. Byrne, K. Clothier, K. Land","doi":"10.3390/ecmc-4-05620","DOIUrl":"https://doi.org/10.3390/ecmc-4-05620","url":null,"abstract":"There has been a persistent effort to improve efficacy of conventional antimycotic drugs. However, current antimycotic interventions have often limited efficiency in treating fungal pathogens, especially those resistant to drugs. Considering development of entirely new antimycotic drugs is a capital-intensive and time-consuming process, we investigated an alternative approach termed drug repurposing whereby new utility of various marketed, non-antifungal drugs could be repositioned as novel antimycotic agents. As a proof of concept, we applied chemosensitization as a new screening strategy, where combined application of a second compound, viz., chemosensitizer, with a conventional drug could enhance antifungal efficacy of the drug co-applied. Unlike the conventional combination therapy, a chemosensitizer itself does not necessarily have to possess an antifungal activity, but the chemosensitizer significantly debilitates defense systems of pathogens to drugs, enabling improved identification of antifungal activity of off-patent drugs. Of note, inclusion of fungal mutants, such as antioxidant mutants, could facilitate drug repurposing process by enhancing the sensitivity of antifungal screening. Altogether, our strategy could lead to high efficiency drug repurposing, which enhances the drug susceptibility of targeted fungal pathogens.","PeriodicalId":20450,"journal":{"name":"Proceedings of 4th International Electronic Conference on Medicinal Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84037264","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":"Antiviral effect of derivatives of triazoles on EBV-associated lymphoblastoid cells","authors":"K. Naumenko, A. Golovan, Baranova Gv, S. Zagorodnya, A. Gudz, Yurii Shermolovych","doi":"10.3390/ecmc-4-05612","DOIUrl":"https://doi.org/10.3390/ecmc-4-05612","url":null,"abstract":"","PeriodicalId":20450,"journal":{"name":"Proceedings of 4th International Electronic Conference on Medicinal Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76715309","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":"Field-based virtual screening: New trends to increase the chemical diversity of your leads","authors":"A. Deplano, Javier Vázquez, Albert Herrero, Enric Gibert, E. Herrero, F. Luque","doi":"10.3390/ecmc-4-05589","DOIUrl":"https://doi.org/10.3390/ecmc-4-05589","url":null,"abstract":"Computational chemistry methods can significantly reduce experimental costs in early stages of a drug development project by filtering out unsuitable candidates and discovering new chemical matter. Molecular alignment is a key pre-requisite for 3D similarity evaluation between compounds and pharmacophore elucidation. Relying on the hypothesis that the variation in maximal achievable binding affinity for an optimized drug-like molecule is largely due to desolvation, we explore herein a novel small molecule 3D alignment strategy that exploits the partitioning of molecular hydrophobicity into atomic contributions in conjunction with information about the distribution of hydrogen-bond donor/acceptor groups in each compound. A brief description of the method, as implemented in the software package PharmScreen, is presented. The computational procedure is calibrated by using a dataset of 402 molecules pertaining to 14 distinct targets taken from the literature and validated against the CCDC AstraZeneca test set of 121 experimentally derived molecular overlays. The results confirm the suitability of MST based-hydrophobic parameters for generating molecular overlays with correct predictions obtained for 100%, 93%, and 55% of the molecules classified into easy, moderate and hard sets, respectively. The potential of this tool in a drug discovery campaign is then evaluated in a retrospective study with the aim to evaluate the correlations between activities and similarity score of a series of sigma-1 receptor ligands. The results confirm the suitability of the tool for Drug Discovery purposes finding the 67% of the most active ligands (≤10 nM) in Q1 of the ranking and the most active compound in position five.","PeriodicalId":20450,"journal":{"name":"Proceedings of 4th International Electronic Conference on Medicinal Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86629121","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":"Method optimization for enhanced bioactive compounds extraction from hazelnut (Corylus avellana L.) involucre: Phytochemical profile and antioxidant activity","authors":"Marius Emil Rusu, A. Mocan, A. Gheldiu, I. Tomuțǎ, L. Vlase, D. Popa","doi":"10.3390/ECMC-4-05570","DOIUrl":"https://doi.org/10.3390/ECMC-4-05570","url":null,"abstract":"","PeriodicalId":20450,"journal":{"name":"Proceedings of 4th International Electronic Conference on Medicinal Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76665618","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":"Comparative phytochemical analysis of the essential oils of Piper nigrum L. from four different countries","authors":"Miroslav Sovrlić, Aleksandar Rančić, J. Tomović, Emina Mrkalić","doi":"10.3390/ECMC-4-05607","DOIUrl":"https://doi.org/10.3390/ECMC-4-05607","url":null,"abstract":"","PeriodicalId":20450,"journal":{"name":"Proceedings of 4th International Electronic Conference on Medicinal Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79417770","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":"New 1,6-diphenyl-1H-pyrazolo[3,4-b]pyridine derivatives with potent antichagasic activitys","authors":"J. C. Soares, Joana Ribeiro, C. H. Lima, G. B. Portapilla, S. Albuquerque, L. Dias","doi":"10.3390/ECMC-4-05610","DOIUrl":"https://doi.org/10.3390/ECMC-4-05610","url":null,"abstract":"Chagas’ disease is an infection caused by the protozoan Trypanosoma cruzi that represents a major public health threat in Latin America. Previously we developed 4carbohydrazide derivatives of 1H-pyrazolo[3,4-b]pyridine as antichagasic agents, which the hit compound was the N’-4-hydroxybenzylidene-carbohydrazide derivative. In order to verify the influence of the substituent position and the carbohydrazide moiety replacement for the 1,3,4-oxadiazoline moiety, herein we described the synthesis and in vitro evaluation of trypanocidal activity and cytotoxicity of eleven new 1,6-diphenyl-4-(substituted)-1Hpyrazolo[3,4-b]pyridine derivatives. All the new 1,6-diphenyl-3-methyl-4-(substituted)-1Hpyrazolo[3,4-b]pyridine derivatives were obtained with yields ranging from 70 to 95% and had their structures elucidated by spectroscopic methods. These compounds were evaluated in vitro against intracellular amastigote form of T. cruzi, using the benznidazole drug as the positive control and had their cytotoxicity profiles determined on LLCMK2 mammalian cells. Among the new compounds, the N’-2-hydroxybenzylidene-carbohydrazide and 2-(N’-acetyl1,3,4-oxadiazolin-2-yl)-phenyl acetate derivatives showed the most significant antichagasic activities and low cytotoxicity profile in comparison to benznidazole drug. The results suggest that the 2-substituted position of the phenyl group connected to the carbohydrazide or oxadiazoline moieties play an important role for the antichagasic activity of 1,6-diphenyl-4(substituted)-1H-pyrazolo[3,4-b]pyridines compounds. Furthermore, our results indicate a bioisosteric replacement of carbohydrazide moiety by the 1,3,4-oxadiazoline ring.","PeriodicalId":20450,"journal":{"name":"Proceedings of 4th International Electronic Conference on Medicinal Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72687229","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":"Phytochemical analysis and biological activity of methanol extract of the lichen Pleurosticta acetabulum","authors":"J. Tomović, N. Manojlovic, P. Vasiljević, A. Popović","doi":"10.3390/ECMC-4-05582","DOIUrl":"https://doi.org/10.3390/ECMC-4-05582","url":null,"abstract":"","PeriodicalId":20450,"journal":{"name":"Proceedings of 4th International Electronic Conference on Medicinal Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88262763","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":"Small molecules from the sea: models for innovative antimicrobial agents","authors":"S. Long, D. Resende, P. Pereira-Terra, Â. Inácio, P. M. D. Costa, E. Pinto, A. Kijjoa, M. Pinto, E. Sousa","doi":"10.3390/ecmc-4-05597","DOIUrl":"https://doi.org/10.3390/ecmc-4-05597","url":null,"abstract":"Antimicrobial resistance is one of the most pressing health issues of our days. The marine environment has proven to be a very rich source of diverse natural products with broad-spectra of biologically activities being a very helpful resource in the search for novel antimicrobial compounds. These structurally distinct molecules are revealing promising biological activities against a very large number of drug-resistant pathogenic bacteria and fungi, catching marine natural products attention in the discovery of new antimicrobial agents. Inspired by antimicrobial lichen xanthones [1] and fungi-derived alkaloids, two series of marine natural products mimics were prepared. The synthesized compounds were evaluated for their antimicrobial activity. Both series produced interesting compounds active against E. faecalis (ATCC 29212 and 29213) and S. aureus (ATCC 29213) with some synthetic alkaloids being active against a MRSA strain. Some revealed a potent fungistatic and fungicidal activity against dermatophytes clinical strains (T. rubrum, M. canis, and E. floccosum). These results highlight the potential of marine natural products as a source of new antimicrobial agents to revert resistance. \u0000[1] D. I. S. P. Resende, P. Pereira-Terra, Â. S. Inacio, P. M. Costa, E. Pinto, E. Sousa, M. M. M. Pinto. Lichen Xanthones as Models for New Antifungal Agents. Molecules 2018, 23, 2617; doi:10.3390/molecules23102617 \u0000Acknowledgments: This work was partially supported through national funds provided by FCT/MCTES—Foundation for Science and Technology from the Ministry of Science, Technology, and Higher Education (PIDDAC) and the European Regional Development Fund (ERDF) through the COMPETE—Programa Operacional Factores de Competitividade (POFC) programme, under the Strategic Funding UID/Multi/04423/2013, the projects POCI-01-0145-FEDER-028736 and POCI-01-0145-FEDER-016790 (PTDC/MAR-BIO/4694/2014; 3599-PPCDT) in the framework of the programme PT2020, as well as by the project INNOVMAR—Innovation and Sustainability in the Management and Exploitation of Marine Resources (reference NORTE-01-0145-FEDER-000035, within Research Line NOVELMAR), supported by North Portugal Regional Operational Programme (NORTE 2020), under the PORTUGAL 2020 Partnership Agreement, through the European Regional Development Fund (ERDF). Solida Long thanks Erasmus Mundus Action 2 (LOTUS+, LP15DF0205) for full PhD scholarship. Diana I. S. P. Resende also acknowledge for her grant (NOVELMAR/BPD_2/2016-019) and Patricia Pereira-Terra for her grant (NOVELMAR/BPD/2017/012).","PeriodicalId":20450,"journal":{"name":"Proceedings of 4th International Electronic Conference on Medicinal Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91311974","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}