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

{"title":"Vanillin derivatives affecting the central and peripheral nervous system","authors":"M. Nesterkina, E. Fedorova, Y. Boyko, I. Kravchenko","doi":"10.3390/ecmc-4-05594","DOIUrl":"https://doi.org/10.3390/ecmc-4-05594","url":null,"abstract":"Nowadays, a significant number of antiepileptic drugs aimed at influencing the main inhibitory transmitter – gamma-aminobutyric acid (GABA). Compounds with various chemical structures, binding to different GABAA sites, potentiate the action of amino acid. Recent studies have reported that phenolic compounds such as vanillin and its derivatives also have actions within the CNS and act as enhancer of GABA potential. On the other hand, vanillin affects the peripheral nervous system as agonist of TRPV1 channels that are involved in the transmission and modulation of pain (nociception) as well as the integration of diverse painful stimuli. At the present study, the influence of vanillin and its derivatives (vanillin oxime, vanillyl alcohol and vanillic acid) on the central and peripheral nervous system was reliably confirmed by evaluating their anticonvulsant, antidepressant and analgesic activity. The present findings indicate that all aforementioned compounds possess antiseizure action after oral administration on PTZ-induced convulsion model. Antidepressant activity, studied by forced swimming test (FST), has been more pronounced manifested for vanillin and vanillic acid during 24 hours after administration. Intriguingly, TRPV1 agonist vanillin and its oxime after transdermal delivery produced hyperalgesia when tested on allylisothiocyanateand capsaicin-induced models, whereas vanillyl alcohol and vanillic acid were found to reduce the pain sensation.","PeriodicalId":20450,"journal":{"name":"Proceedings of 4th International Electronic Conference on Medicinal Chemistry","volume":"30 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2018-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83438645","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":"Evaluation of protective effects of Cuscuta reflexa Roxb. against FCA induced arthritis in rats","authors":"P. Udavant, C. Upasani, S. Satyanarayana, S. Kshirsagar","doi":"10.3390/ecmc-4-05599","DOIUrl":"https://doi.org/10.3390/ecmc-4-05599","url":null,"abstract":"Introduction: Cuscuta reflexa (Convolvulaceae), is an Indian traditional medicinal plant with claims of antibacterial, antiproliferative, anti-inflammatory properties. Present study was designed to investigate the protective effect of extracts of Cuscuta reflexa Roxb. against adjuvant induced arthritis. Materials and methods: Arthritis was induced by Complete Freund’s adjuvant. Arthritic rats were treated with methanol and aqueous extract of Cuscuta reflexa Roxb. Diclofenac sodium was used as standard treatment. Protection against arthritis was investigated using various parameters like paw thickness, changes in whole body weight, weight of spleen and thymus, pain in inflammation by using thermal stimulus, radiological and histological analysis of the joint and serum levels of biochemical markers and inflammatory mediators (TNF-α and IL-6). Methanol extract of Cuscuta reflexa Roxb. (MECR) was fractionalized and its fraction was subjected to IR and LC/MS analysis. Results: Treatment of arthritic rats with methanol and aqueous extracts of Cuscuta reflexa Roxb. significantly protected the animals from the arthritic changes as compared to the arthritic control group. Elevated levels of inflammatory cytokines, lipid peroxidation and other biochemical and pathological changes associated with arthritis were normalized by the treatment of MECR and AECR. Results suggest significant antiinflammatory and antiarthritic effects.","PeriodicalId":20450,"journal":{"name":"Proceedings of 4th International Electronic Conference on Medicinal Chemistry","volume":"28 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2018-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87305362","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":"The effects of polar and non polar compounds from endophytic actinomycetes in Ocmium tenuiflorum (Tulsi) and Azadirachta indica (Neem) on veterinary and human pathogens","authors":"F. Nawaz, R. Tanvir, M. Nawaz, A. Javeed, I. Sajid","doi":"10.3390/ecmc-4-05567","DOIUrl":"https://doi.org/10.3390/ecmc-4-05567","url":null,"abstract":"Ocmium teniflorum (Local name: Tulsi, Family: Lamiaceae) is a plant well known for its medicinal uses in unani and ayuveda medicine. It is called the ‘queen of herbs’ for its antimicrobial, antiinflammatory, hypotensive, hypoglycemic antipyretic and analgesic activities. Azadirachta indica (Local name: Neem, Family: Meliaceae) is a medicinal plant best known for its antimicrobial, antiinflammatory, anticancer and antiviral activities. It is a fact that the individual exudates of each plant attract a specific species of microbes and induce them to produce possible novel compounds under the influence of the plant environment. With this idea in mind, we investigated the antimicrobial activity of endophytic actinomycetes inhabiting tulsi and neem plants. The preliminary screening was done using agar plug method and it displayed 12 isolates with prominent bioactivity. Further biological screening of their active metabolites showed that the compounds were most active against Salmonella enteritidis, Campylobacter jejuni and Proteus mirabilis. The thin layer chromatography (TLC) and high performance liquid chromatography-UV (HPLC-UV) displayed UV absorbing polar and non polar compounds. Our study reveals tulsi and neem plant microenvironment as an unexplored niche harboring endophytes that are prominently bioactive against multidrug resistant (MDR) poultry and human pathogens.","PeriodicalId":20450,"journal":{"name":"Proceedings of 4th International Electronic Conference on Medicinal Chemistry","volume":"40 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2018-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79886636","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":"Antibacterial and Antifungal Activity of Styrylquinoline Derivatives","authors":"Hana Michnová, Š. Pospíšilová, Ewelina Spaczyńska, Wioleta Cieślik, A. Čížek, R. Musioł, J. Jampílek","doi":"10.3390/ECMC-4-05588","DOIUrl":"https://doi.org/10.3390/ECMC-4-05588","url":null,"abstract":"Although the resistance is commonly known as bacterial, this problem is not related only to the domain of bacteria. The occurrence of resistant mutants of fungi is also observed. Another problem with some known antifungal drugs is that only topical applications are used due to their toxicity or limited bioavailability [1]. Thus this situation justifies the urgency to design and discover not only antibacterial but also antifungal new drugs [2].\u0000Styrylquinoline derivatives structurally related to dichloroquinoline (e.g. chloroxine) are potential antimicrobial compounds. These derivatives were studied by Cieslik et al. [3] recently. Some of these structures expressed antifungal activity comparable with or higher than the standard fluconazole. The antibacterial effect especially against Staphylococcus strains was observed as well [3]. Based on these results, new structures were synthesized and evaluated with respect to their activity, what is presented in this work. New compounds were tested against Candida strains for their antifungal effect and against Staphylococcus and Enteroccocus strains for their antibacterial activity. Antibacterial effects were tested also against methicillin-resistant staphylococci and vancomycin-resistant enterococci.\u0000This contribution was supported by grant FaF UK/9/2018 of the Faculty of Pharmacy of the Comenius University, grant No. UK/229/2018 of the Comenius University, NCN grant Opus:DEC-2013/09/B/NZ7/00423 of the Polish National Centre for Science and partially by SANOFI-AVENTIS Pharma Slovakia, s.r.o.\u0000\u0000Jampilek, J. Potential of agricultural fungicides for antifungal drug discovery. Expert Opin. Drug Dis. 2016, 11, 1-9.\u0000Jampilek, J. How can we bolster the antifungal drug discovery pipeline? Future Med. Chem. 2016, 8, 1393-1397.\u0000Cieslik, W.; Musiol, R.; Nycz, J.; Jampilek, J.; Vejsova, M.; Wolff, M.; Machura, B.; Polanski, J. Contribution to investigation of antimicrobial activity of styrylquinolines. Med. Chem. 2012, 20, 6960-6968.","PeriodicalId":20450,"journal":{"name":"Proceedings of 4th International Electronic Conference on Medicinal Chemistry","volume":"31 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2018-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74899911","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":"Design, synthesis and biological evaluation of new pyridine/bipyridine carbonitriles and some related compounds Interfering with arachidonic acid pathway as potential anti-inflammatory agents","authors":"Perihan A. Elzahhar, A. Belal, Rasha A. Nassra, Marwa M. Abu‐Serie, S. A. El‐Hawash","doi":"10.3390/ECMC-4-05615","DOIUrl":"https://doi.org/10.3390/ECMC-4-05615","url":null,"abstract":"","PeriodicalId":20450,"journal":{"name":"Proceedings of 4th International Electronic Conference on Medicinal Chemistry","volume":"2010 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2018-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74233546","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":"Unusual binding modes of two inhibitors to their target enzymes human leukocyte elastase (HLE) and protein kinase CK2 revealed by protein crystallography","authors":"J. Hochscherf, K. Niefind","doi":"10.3390/ECMC-4-05572","DOIUrl":"https://doi.org/10.3390/ECMC-4-05572","url":null,"abstract":"The main subjects of this keynote are protein kinase CK2 and human leukocyte elastase (HLE), two biomedically important enzymes and pharmacologically attractive targets.\u0000CK2 - more precisely its catalytic subunit CK2alpha - is a member of the superfamily of eukaryotic protein kinases. Its antiapoptotic activity is exploited by tumour cells in order to escape cell death. The indeno[1,2-b]indole scaffold, a flat annulated 4-ring system, is a relatively novel lead structure for the development of ATP-competitive CK2 inhibitors. Complex structures of CK2alpha and a number of indeno[1,2-b]indole-type compounds had been predicted previously. In such an in silico model the inhibitor sticks in the ATP cavity in an apparently plausible way, namely such that its hydrophobic side is directed inwards while its hydrophilic side has access to the solvent. However, when we determined the first co-crystal of CK2alpha with an indeno[1,2-b]indole-type inhibitor, we realized to our surprise that the orientation of the inhibitor was reversed: the \"hydrophobic-out/oxygen-out\" binding mode that we discovered is determined by hydrogen bonds of the inhibitor to a hidden and conserved water molecule. This molecular arrangement requires an inhibitor orientation in which hydrophobic substitutents are at the outer surface which opens the possibility for further modifications.\u0000The second target enzyme, human leukocyte elastase (HLE), is a chymotrypsin-type serine protease which is produced by neutrophilic granulocytes, the most abundant cells of the innate immune system [therefore the synonym \"human neutrophil elastase\" (HNE)]. The activity of HLE must be strictly controlled to avoid proteolytic damage of the connective tissue which is a particular problem in chronic obstructive pulmonary disease (COPD) and other inflammatory diseases. Naturally, HLE is downregulated by alpha1-antitrypsin, a serpin-type protease inhibitor, which is likewise produced by neutrophils. Synthetic HLE inhibitors are useful in cases of inbalance of the natural HLE control system. Typically, HLE inhibibitors block the S1 pocket of the enzyme, the most critical of several substrate binding cavities. The S1 pocket recognizes the side chain of the substrate directly N-terminal of the peptide bond to be hydrolyzed. In our study we co-crystallized HLE with a 1,3-thiazolidine-2,4-dione derivative with antibacterial activity that had been observed to inhibit HLE as well. In the complex structure the inhibitor is bound to the S2' site, i.e. at a region responsible for harbouring residues at the C-terminal side of the scissile peptide bond. In addition, the inhibitor seems to induce a dimerization of the enzyme by which the access to the active site region is prohibited.","PeriodicalId":20450,"journal":{"name":"Proceedings of 4th International Electronic Conference on Medicinal Chemistry","volume":"36 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2018-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78349290","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":"An extended study on quantitative structure-antitrypanosomal activity relationships of sesquiterpene lactones","authors":"Njogu M. Kimani, J. Matasyoh, M. Kaiser, M. Nogueira, G. Trossini, T. Schmidt","doi":"10.3390/ECMC-4-05591","DOIUrl":"https://doi.org/10.3390/ECMC-4-05591","url":null,"abstract":"In continuation of a previous quantitative structure-activity relationship (QSAR) study on the antitrypanosomal activity of 69 sesquiterpene lactones (STLs) towards Trypanosoma brucei rhodesiense (Tbr) [1], the causative agent of East African form of human African trypanosomiasis, a QSAR model for a much larger and more diverse set of almost twice as many (130) of such natural products was established in this study. The extended data set has been obtained through a variety of STLs isolated and tested for antitrypanosomal activity within our group and further enhanced by 12 compounds obtained from literature, which have been tested in the same laboratory under identical conditions. Detailed QSAR analyses using various complementary approaches: (1) “Classical” descriptor-based QSAR using a genetic algorithm to select the most relevant variables, i.e. the same approach as in our previous study [1], (2) indicator variables deduced from pharmacophore features obtained from a 3D alignment of the most active molecules as applied in [2] and (3) hologram QSAR (HQSAR) based on molecular fingerprints of fragments extracted from the 2D molecular structure as used, e.g., in [3], have yielded models with good internal and external predictive ability. For a set of compounds as chemically diverse as the one under study, the models exhibited good coefficients of determination (R2) ranging from 0.71 to 0.85, as well as internal (leave-one-out Q2 values ranging from 0.62 to 0.72) and external validation coefficients (P2 values ranging from 0.54 to 0.73). The contributions of the various tested descriptors to the generated models are in good agreement with the results of previous QSAR studies and corroborate the fact that the antitrypanosomal activity of STLs is very much dependent on the presence and relative position of conjugated carbonyl groups within the molecular structure, but influenced by their hydrophilic/hydrophobic property and molecular shape\u0000References\u0000\u0000Schmidt, T. J. et al. Antimicrob. Agents Chemother. 2014, 58 (1), 325–332.\u0000Schomburg, C. et al. Eur. J. Med. Chem. 2013, 63, 313–320.\u0000Trossini, G. H. G. et al. Molecules 2014, 19 (7), 10546–10562.","PeriodicalId":20450,"journal":{"name":"Proceedings of 4th International Electronic Conference on Medicinal Chemistry","volume":"183 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2018-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89073599","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":"Study of physicochemical and pharmacokinetic properties of flavonoids from Euterpe oleracea Martius","authors":"L. I. Hage-Melim, Nayana Keyla Seabra de Oliveira, M. R. Almeida, R. Cruz","doi":"10.3390/ecmc-4-05581","DOIUrl":"https://doi.org/10.3390/ecmc-4-05581","url":null,"abstract":"Aims: Neurodegenerative disorders prevalence is growing due to life expectancy increase, thus the passage signs of time are clearly visible in the brain. Oxidative stress is a factor that contributes to the organic defenses imbalance, producing free radicals, brain-aging progression and various degenerative diseases. Macromolecules oxidative damage increases with age, leading to a progressive decline in cell and tissue function. Antioxidants reduce these free radicals formation or react with them by neutralizing them. Euterpe oleracea Martius, popularly known as acai, is rich in α-tocopherol, fibers, lipids, polyphenols and mineral ions. Believes that polyphenols high content, among which flavonoids, confers to acai fruits a variety of health promoting effects, including anti-inflammatory, immunomodulatory, antinociceptive and antioxidant properties. The present study aims to analyze, in silico, flavonoids physicochemical, pharmacokinetic and toxicological properties present in Euterpe oleracea Martius.\u0000Place and Duration of Study: Pharmaceutical and Medicinal Chemistry Laboratory (PharMedChem) at Amapa Federal University (UNIFAP), Macapa, Brazil, between December 2017 and January 2018.\u0000Methodology: Initially, selected 16 molecules present in Euterpe oleracea Martius, divided into acai pulp and oil. The physicochemical properties of the flavonoids were analyzed by the rule of 5, pharmacokinetic properties in the QikProp module of the Schrodinger software and the toxicity profile using the DEREK program.\u0000Results: Among physical-chemical properties, the flavonoid compounds catechin, epicatechin, luteolin, chrisoeriol, taxifolin, apigenin, dihydrocaempferol, isovitexin and vitexin presented good oral bioavailability. In pharmacokinetic properties, the molecules catechin, epicatechin, isovitexin, luteolin, chrisoeriol, taxifolina and isorhamnetina rutinosideo presented the best results and high human oral absorption. In toxicological properties prediction the compounds presented good results, except for the isorhamnetina rutinoside and rutin compounds that presented alert about the mutagenicity for hydroxynaphthalene or derivative.\u0000Conclusion: Catechin, chrysoerythol and taxifolin flavonoids presented the best results, but other computational and experimental methods are needed to identify these compounds biological activity.","PeriodicalId":20450,"journal":{"name":"Proceedings of 4th International Electronic Conference on Medicinal Chemistry","volume":"9 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2018-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89080401","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 prenylchalcones targeting the MDM2-p53 protein-protein interaction: synthesis and evaluation of antitumor activity","authors":"Pedro Brandão, J. A. Loureiro, S. G. M. Carvalho, Meriem Hadjer Hamadou, S. Cravo, J. Moreira, D. Pereira, M. Pinto, H. Cidade","doi":"10.3390/ecmc-4-05568","DOIUrl":"https://doi.org/10.3390/ecmc-4-05568","url":null,"abstract":"Among the chemical world of flavonoids, prenylated derivatives have been attracting the attention because of the myriad of their biological activities, with chalcones being widely reported for their antitumor activity against a variety of tumor cell lines [1]. In fact, it has been demonstrated that isoprenylation of flavonoids significantly increased their growth inhibitory effect on human tumor cell lines [2]. A series of prenylchalcones was synthesized and evaluated for the ability to inhibit the MDM2-p53 interaction using a yeast-based assay [3]. The capacity of all synthesized prenylchalcones and their non-prenylated precursors to inhibit the growth of human colon tumor HCT116 cells was evaluated and compared [3]. The overall results led to the identification of a hit compound, which behaved as potential inhibitor of the MDM2-p53 interaction in yeast, and showed improved cytotoxicity against human tumor cells expressing wild-type p53. In HCT116 cancer cells, it was also shown that the growth inhibitory effect of this prenylchalcone was associated with the induction of cell cycle arrest, and apoptosis. S. Venturelli et al. Nutrition, 2016, 32(11-12), 1171-1178. M.P. Neves et al. Chem. Biodivers., 2012, 9, 1133-1143. P. Brandao et al. Eur J Med Chem, 2018, 156, 711-721. This research was partially supported by the Strategic Funding UID/Multi/04423/2013 and UID/MULTI/04378/2013 through national funds provided by FCT and ERDF, in the framework of the programme PT2020, the projects POCI-01-0145-FEDER-028736, PTDC/MAR-BIO/4694/2014 (reference POCI-01-0145-FEDER-016790; Project 3599–PPCDT), PTDC/AAGTEC/0739/2014 (reference POCI-01-0145-FEDER-016793; Project 9471–PPCDT), and PTDC/DTPFTO/1981/2014 (reference POCl-01-0145-FEDER-016581), 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).","PeriodicalId":20450,"journal":{"name":"Proceedings of 4th International Electronic Conference on Medicinal Chemistry","volume":"14 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2018-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82321848","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":"DBAASP Special prediction as a tool for the prediction of antimicrobial potency against particular target species","authors":"B. Vishnepolsky, M. Grigolava, G. Zaalishvili, M. Karapetian, M. Pirtskhalava","doi":"10.3390/ecmc-4-05608","DOIUrl":"https://doi.org/10.3390/ecmc-4-05608","url":null,"abstract":"Antimicrobial peptides (AMPs) have been identified as a potentially new class of antibiotics. There are a lot of computational methods of AMP prediction. Although most of them can predict antimicrobial potency against any microbe (microbe is not identified) with rather high accuracy, prediction quality of these tools against particular bacterial strains is low [1,2]. Special prediction is a tool for the prediction of antimicrobial potency of peptides against particular target species with high accuracy. This tool is included into the Database of Antimicrobial Activity and Structure of Peptides (DBAASP, https://dbaasp.org [3]). In this presentation we describe this tool and predictive models for some Gram positive bacterial strains (Staphylococcus aureus ATCC 25923 and Bacillus subtilis) and a model for the prediction of hemolytic activity. Predictive model for Gram negative Escherichia coli ATCC 25922 was presented earlier [2,4]. Special prediction tool can be used for the design of peptides being active against particular strain. To demonstrate the capability of the tool, peptides predicted as active against E-coli ATCC 25922 and Staphylococcus aureus ATCC 25923 have been synthesized, and tested in vitro. The results have shown the justification of using special prediction tool for the design of new AMPs","PeriodicalId":20450,"journal":{"name":"Proceedings of 4th International Electronic Conference on Medicinal Chemistry","volume":"22 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2018-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82421029","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}