Proceedings of 5th International Electronic Conference on Medicinal Chemistry最新文献

{"title":"A pyrazole-containing copper coordination framework : an investigation into its Hirshfeld surface analysis, magnetic behavior and biological activity","authors":"Amani Direm, O. Abosede, M. Abdelbaky, C. Parlak, S. García‐Granda, N. Benali-cherif","doi":"10.3390/ecmc2019-06690","DOIUrl":"https://doi.org/10.3390/ecmc2019-06690","url":null,"abstract":"The properties of pyrazole-based systems have been widely investigated due to their chelating ability with metallic ions as terminal ligands, bridging ligands and precursors for the design of several multi-nitrogen ligands for coordination, bioinorganic and organometallic chemistry [1], in order to build up new coordination polymeric networks and metal-organic frameworks. Additionally, they are well known for their spin-crossover behavior and their biological and medicinal properties as analgesic, anti-inflammatory agents [2], etc. As a contribution to what has been previously reported, we will be describing herein, for the first time, the magnetic properties and antimicrobial activity of a pyrazole-based copper complex [3]. Furthermore, the Hirshfeld surfaces and the 2D-figerprint graphics [4] allowing the understanding of the properties and the occurrence of each intermolecular contact around the studied complex molecules will be discussed exclusively in detail. \u0000 References : \u0000[1] a) Montoya, V., Pons, J., Garcia-Anton, J., Solans, X., Font-Bardia, M. & Ros, J. (2007). Inorg. Chim. Acta. 360, 625–637. b) Itoh, T., Fuji, Y., Toda, T. (1996). Bull. Chem. Soc. Jpn. 69, 1265. c) Sun, Y. J., Cheng, P., Yan, S. P., Liao, D. Z., Jiang, Z. H., Shen, P. W. (2002). J. Coord. Chem. 55, 363. d) Lam, M. H. W., Tang, Y. -Y., Fung, K. -M., You, X.-Z., Wong, W.-T. (1997). Chem. Commun. 957. \u0000[2] a) Kahn, O., Martinez, C. J. (1998). Science. 279, 44-48. b) Olguin, J., Brooker, S. (2011). Coord. Chem. Rev. 255, 203-240. c) Gursoy, A., Demiryak, S., Capan, G., Erol, K. & Vural, K. (2000). Eur. J. Med. Chem. 35, 359–364. d) Lynch, D. E. & McClenaghan, I. (2005). Acta Cryst. E61, o2349–o2351. \u0000[3] Direm, A., Tursun, M., Parlak, C. & Benali-Cherif. N. (2015). J. Mol. Struct. 1093, 208–218. \u0000[4] a) Spackman, M. A. & Jayatilaka, D. (2009). Cryst. Eng. Comm., 11, 19–32. b) Spackman, M. A. & McKinnon, J. J. (2002). Cryst. Eng. Comm. 4, 378–392.","PeriodicalId":312909,"journal":{"name":"Proceedings of 5th International Electronic Conference on Medicinal Chemistry","volume":"17 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2019-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"125272804","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":"Tackling bacterial resistance using antibiotics as ionic liquids and organic salts","authors":"Miguel M. Santos, Inês R. Grilo, R. Ferraz, D. Madeira, Bárbara Soares, Núria Inácio, Luís Pinheiro, Ž. Petrovski, C. Prudêncio, R. Sobral, L. Branco","doi":"10.3390/ecmc2019-06414","DOIUrl":"https://doi.org/10.3390/ecmc2019-06414","url":null,"abstract":"Bacterial resistance to current antibiotics has a major impact on worldwide human health, leading to 700K deaths every year. The development of novel antibiotics did not present significant progress, namely regarding clinical trials, over the last years due to low returns. Thus, innovative alternatives must be devised to tackle the continuous rise of antimicrobial resistance. Ionic Liquids and Organic Salts from Active Pharmaceutical Ingredients (API-OSILs) have risen in academia for over 10 years as an efficient formulation for drugs with low bioavailability and permeability, as well as reduction or elimination of polymorphism, thereby potentially enhancing their pharmaceutical efficiency. To the best of our knowledge, our group is the first to perform research on the development of API-OSILs from antibiotics as a way to improve their efficiency. More specifically, we have successfully combined ampicillin, penicillin and amoxicillin as anions with biocompatible organic cations such as choline, alkylpyridiniums and alkylimidazoliums. In this communication, we present our latest developments in the synthesis and physicochemical (DSC) characterization of OSILs from these antibiotics, in addition to in vitro antimicrobial activity data, in particular towards MRSA and multi-resistant E. coli, as well as sensitive strains of gram-positive and gram-negative bacteria.","PeriodicalId":312909,"journal":{"name":"Proceedings of 5th International Electronic Conference on Medicinal Chemistry","volume":"49 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2019-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"121416031","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":"Optimization extraction study for the isolation of a bioactive diterpene from Plectranthuns ornatus Codd.","authors":"J. Tavares, E. Ntungwe, V. Isca, E. Domínguez, P. Rijo","doi":"10.3390/ecmc2019-06446","DOIUrl":"https://doi.org/10.3390/ecmc2019-06446","url":null,"abstract":"","PeriodicalId":312909,"journal":{"name":"Proceedings of 5th International Electronic Conference on Medicinal Chemistry","volume":"1 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2019-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"131279850","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":"RNA aptamers: antiviral drugs of the future","authors":"A. Berzal-Herranz, C. Romero-Lopez","doi":"10.3390/ecmc2019-06415","DOIUrl":"https://doi.org/10.3390/ecmc2019-06415","url":null,"abstract":"Aptamers are short DNA or RNA oligonucleotides that specifically and efficiently bind to a target molecule. Since the publication of the first reports in 1990 describing the selection of aptamers, this technology aroused great interest, and it was considered as a powerful strategy for the identification of molecular tools for a wide range of applications. It has been perhaps in recent years when the aptamers’ technology has gained the recognition from the international community of its great potential for developing specific therapeutic and diagnostic tools. Among the variety of targets against which aptamers have been obtained, targeting viral RNA genomes have attracted much interest. In this context it is framed the work carried out by our research group. In this talk I briefly summarized the successful application of this technology to the selection of efficient RNA aptamers against highly conserved structural RNA domains within the human immunodeficiency virus type 1 (HIV-1) and the hepatitis C virus (HCV) genomes. We have described the selection of a 16 nt-long RNA aptamer targeting the polyA domain of the HIV-1 genome that reduces the viral particles production higher than 85% in a viral infection model in cell culture. Similarly we have isolated a collection of RNA aptamers targeting the essential CRE (cis-replication element) of the HCV genome, which yields viral replication inhibition rates higher than 90-95% in a cell culture replication system.","PeriodicalId":312909,"journal":{"name":"Proceedings of 5th International Electronic Conference on Medicinal Chemistry","volume":"228 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2019-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"117320566","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":"Photodynamic therapy on a human lung cancer cell line a549 with new bodipy photosensitizers","authors":"S. Pedro, M. Laranjo, António Aguiar, M. Botelho, A. J. Sobral","doi":"10.3390/ecmc2019-06412","DOIUrl":"https://doi.org/10.3390/ecmc2019-06412","url":null,"abstract":"","PeriodicalId":312909,"journal":{"name":"Proceedings of 5th International Electronic Conference on Medicinal Chemistry","volume":"11 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2019-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"122491655","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":"Repurposing Common Food Additives (Benzo Derivatives) As New Anti-parasitic Agents","authors":"K. Land, Jong H Kim, Vincent Huang, Hye Jee Hahn, A. Debnath, Christina C Tam, Luisa W Cheng","doi":"10.3390/ecmc2019-06413","DOIUrl":"https://doi.org/10.3390/ecmc2019-06413","url":null,"abstract":"This study examined the anti-protozoal effects of selected benzo derivatives, namely ten gallic acid (GA) alkyl esters (viz., benzoic acid analogs) and twenty-three benzaldehyde analogs, against six different anaerobic human protozoal pathogensTrichomonas vaginalis, Tritrichomonas foetus, Tritrichomonas foetus-like, Giardia lamblia, Entamoeba histolytica, and Naegleria fowleri. The efficacy of benzaldehyde and gallate (3,4,5-trihydroxybenzoic acid) analogs were investigated in two respects: (1) changing types of side chains and their positions on the benzaldehyde ring [structure–activity relationships (SAR)]; and, (2) changing lengths of alkyl chains esterified with the carboxyl group on gallate. Results of parasite growth inhibition assays indicated that benzo derivatives could be further developed as potent anti-protozoal drug candidates/leads, where GA having longer alkyl chains exhibited higher anti-protozoal activity than compounds with shorter alkyl chains or all benzaldehyde analogs tested. The chemical libraries were also screened against common human microbiome bacteria and no detectable inhibition was observed. Structure-activity relationships and their implications for new drug discovery against these sexually-transmitted, water-borne, and foodborne parasites are discussed.","PeriodicalId":312909,"journal":{"name":"Proceedings of 5th International Electronic Conference on Medicinal Chemistry","volume":"22 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2019-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"127315158","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":"HPLC-based bioactivity profiling for investigation of potent xanthine oxidase inhibitors from Zanthoxylum armatum fruits","authors":"K. Shanker, Ranjana, D. U. Bawankule","doi":"10.3390/ecmc2019-06410","DOIUrl":"https://doi.org/10.3390/ecmc2019-06410","url":null,"abstract":"","PeriodicalId":312909,"journal":{"name":"Proceedings of 5th International Electronic Conference on Medicinal Chemistry","volume":"30 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2019-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"116066730","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, antibacterial and antifungal studies of cobalt(II) complexes of (2E)-2-(2-hydroxy-3-methoxybenzalidene)hydrazinecarbo(thio)amides","authors":"D. Satheesh, K. Jayanthi, K. Chithra, S. Kumar","doi":"10.3390/ecmc2019-06411","DOIUrl":"https://doi.org/10.3390/ecmc2019-06411","url":null,"abstract":"","PeriodicalId":312909,"journal":{"name":"Proceedings of 5th International Electronic Conference on Medicinal Chemistry","volume":"16 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2019-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"120965621","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":"How drugs interact and stabilize themselves in the vicinity of DNA? A computational quest","authors":"Anwesh Pandey","doi":"10.3390/ecmc2019-06408","DOIUrl":"https://doi.org/10.3390/ecmc2019-06408","url":null,"abstract":"Deoxyribonucleic acid has been known cellular target for many anticancer agents from several decades. The interaction of drugs with nucleic acid is one of the important features in pharmacology and plays significant role to understand the mechanism of drug action and in designing of more efficient drugs with lesser side effects. In the current research work, diarylfurans which were claimed to possess antimicrobial tendencies were studied for their relative binding strengths and stable complex formation tendencies with DNA (PDB Id: 195D). Molecular docking calculations were performed to predict binding pocket of the drug in the vicinity of DNA and molecular dynamics (MD) were performed to study the interaction dynamics in support of predicted binding mode. Docking revealed that the binding site was AT-rich region, as preferred by minor groove binders. RMSD and RMSF analysis were done from the obtained from MD studies; the former study revealed that ligands remain bound to the preferred binding positions of the DNA without any considerable deviations in its minor groove; however the later revealed the topological structure of DNA remaining intact during the entire course of the simulation, inferring the stability of drug-DNA complexes. ADMET prediction studies were done in order to get an insight to the chemical perspectives of the drugs and their possible human bioassays. This study describes the properties and dynamics of DNA on the interaction with minor groove binders, taking the account of deformation upon binding which can play significant role in the discovery of new minor groove binder as a regulator of gene expression.","PeriodicalId":312909,"journal":{"name":"Proceedings of 5th International Electronic Conference on Medicinal Chemistry","volume":"15 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2019-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"122243233","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":"Ethnomedicinal studies on medicinal plants used by people of Rif, Morocco","authors":"N. Chaachouay, L. Zidane","doi":"10.3390/ecmc2019-06406","DOIUrl":"https://doi.org/10.3390/ecmc2019-06406","url":null,"abstract":"Background: Medicinal and aromatic plants are a considerable source of active substances which are exploited in the treatment of several diseases. This study was carried out in the Rif (North of Morocco), it aimed to identify medicinal and aromatic plant used by the local people to treat digestive system diseases, together with the associated ethnomedicinal knowledge. Methods: The ethnomedical information collected was from 732 traditional healers using semi-structured interviews, free listing and focus group. Family use value (FUV), use value (UV), plant part value (PPV), fidelity level (FL) and Informant Agreement Ratio (IAR) were employed in data analysis. Medicinal and aromatic plant were collected, identified and kept at the natural resources and biodiversity laboratory, Ibn Tofail University, Kenitra. Results: During the present study 87 medicinal plant species belonging to 43 families has been documented. The most frequent ailments reported were gastric ulcers (IAR = 0.97). The majority of the remedies were prepared from decoction (42.12%). Leaves were the most frequently used plant part (PPV = 0.344) and Thymus saturejoides Coss. (UV = 0.240) was the specie most commonly prescribed by local herbalists. Conclusions: The results of this study showed that people living in the Rif of Morocco are still dependent on medicinal and aromatic plants. The documented plants can serve as a basis for further studies on the regions medicinal plants knowledge and for future phytochemical and pharmacological studies.","PeriodicalId":312909,"journal":{"name":"Proceedings of 5th International Electronic Conference on Medicinal Chemistry","volume":"70 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2019-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"121232886","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}