Dissemination

Dissemination




Publications
Panecka-Hofman J, Pöhner I. Structure and dynamics of pteridine reductase 1: the key phenomena relevant to enzyme function and drug design. Eur Biophys J 2023. DOI: 10.1007/s00249-023-01677-6
Pöhner I, Quotadamo A, Panecka-Hofman J, Luciani R, Santucci M, Linciano P, Landi G, Di Pisa F, Dello Iacono L, Pozzi C, Mangani S, Gul S, Witt G, Ellinger B, Kuzikov M, Santarem N, Cordeiro-da-Silva A, Costi MP, Venturelli A, Wade RC. Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1. J Med Chem 2022, 65(13): 9011-9033. DOI: 10.1021/acs.jmedchem.2c00232
Panecka-Hofman J, Poehner I, Wade RC. Anti-trypanosomatid structure-based drug design -- lessons learned from targeting the folate pathway. Expert Opin Drug Discov 2022, 17(9): 1029-1045. DOI: 10.1080/17460441.2022.2113776
Linciano P, Cullia G, Borsari C, Santucci M, Ferrari S, Witt G, Gul S, Kuzikov M, Ellinger B, Santarém N, Cordeiro da Silva A, Conti P, Bolognesi ML, Roberti M, Prati F, Bartoccini F, Retini M, Piersanti G, Cavalli A, Goldoni L, Bertozzi SM, Bertozzi F, Brambilla E, Rizzo V, Piomelli D, Pinto A, Bandiera T, Costi MP. Identification of a 2,4-diaminopyrimidine scaffold targeting Trypanosoma brucei pteridine reductase 1 from the LIBRA compound library screening campaign. Eur J Med Chem 2020, 189: 112047. DOI: 10.1016/j.ejmech.2020.112047
Borsari C, Santarem N, Macedo S, Jiménez-Antón MD, Torrado JJ, Olías-Molero AI, Corral MJ, Tait A, Ferrari S, Costantino L, Luciani R, Ponterini G, Gul S, Kuzikov M, Ellinger B, Behrens B, Reinshagen J, Alunda JM, Cordeiro-da-Silva A, Costi MP. SAR Studies and Biological Characterization of a Chromen-4-one Derivative as an Anti-Trypanosoma brucei Agent. ACS Med Chem Lett 2019, 10(4): 528-533. DOI: 10.1021/acsmedchemlett.8b00565
Calogeropoulou T, Magoulas GE, Pöhner I, Panecka-Hofman J, Linciano P, Ferrari S, Santarem N, Jiménez-Antón MD, Olías-Molero AI, Alunda JM, Cordeiro da Silva A, Wade RC, Costi MP. Chapter 10: Hits and Lead Discovery in the Identification of New Drugs against the Trypanosomatidic Infections. In: Medicinal Chemistry of Neglected Tropical Diseases: Advances in the Design and Synthesis of Antimicrobial Agents 2019, 185-231. Eds. Jayaprakash V, Castagnolo D, Özkay Y. CRC Press, Taylor & Francis Group. DOI: 10.1201/9781351011655
Gul S. Chapter 1: Key Concepts in Assay Development, Screening and the Properties of Lead and Candidate Compounds. In: Medicinal Chemistry of Neglected Tropical Diseases: Advances in the Design and Synthesis of Antimicrobial Agents 2019, 1-17. Eds. Jayaprakash V, Castagnolo D, Özkay Y. CRC Press, Taylor & Francis Group. DOI: 10.1201/9781351011655
Landi G, Linciano P, Borsari C, Bertolacini CP, Moraes CB, Cordeiro-da-Silva A, Gul S, Witt G, Kuzikov M, Costi MP, Pozzi C, Mangani S. Structural Insights into the Development of Cycloguanil Derivatives as Trypanosoma brucei Pteridine-Reductase-1 Inhibitors. ACS Infect Dis 2019, 5(7): 1105-1114. DOI: 10.1021/acsinfecdis.8b00358
Linciano P, Pozzi C, dello Iacono L, di Pisa F, Landi G, Bonucci A, Gul S, Kuzikov M, Ellinger B, Witt G, Santarem N, Baptista C, Franco C, Moraes CB, Müller W, Wittig U, Luciani R, Sesenna A, Quotadamo A, Ferrari S, Pöhner I, Cordeiro-da-Silva A, Mangani S, Costantino L, Costi MP. Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections. J Med Chem 2019, 62(8): 3989-4012. DOI: 10.1021/acs.jmedchem.8b02021
Moraes CB, Witt G, Kuzikov M, Ellinger B, Calogeropoulou T, Prousis KC, Mangani S, Di Pisa F, Landi G, Dello Iacono L, Pozzi C, Freitas-Junior LH, dos Santos Pascoalino B, Bertolacini CP, Behrens B, Keminer O, Leu J, Wolf M, Reinshagen J, Cordeiro-da-Silva A, Santarem N, Venturelli A, Wrigley S, Karunakaran D, Kebede B, Pöhner I, Müller W, Panecka-Hofman J, Wade RC, Fenske M, Clos J, Alunda JM, Corral MJ, Uliassi E, Bolognesi ML, Linciano P, Quotadamo A, Ferrari S, Santucci M, Borsari C, Costi MP, Gul S. Accelerating Drug Discovery Efforts for Trypanosomatidic Infections Using an Integrated Transnational Academic Drug Discovery Platform. SLAS Discov 2019, 24(3): 346-361. DOI: 10.1177/2472555218823171
Vanossi D, Caselli M, Pavesi G, Borsari C, Linciano P, Costi MP, Ponterini G. Excited-state intramolecular proton transfer in a bioactive flavonoid provides fluorescence observables for recognizing its engagement with target proteins. Photochem Photobiol Sci 2019, 18(9): 2270-2280. DOI: 10.1039/c9pp00026g
Borsari C, Quotadamo A, Ferrari S, Venturelli A, Cordeiro-da-Silva A, Santarem N, Costi MP. Chapter Two - Scaffolds and Biological Targets Avenue to Fight Against Drug Resistance in Leishmaniasis. In: Neglected Diseases: Extensive Space for Modern Drug Discovery. Ed. Botta, M. Annual Reports In Medicinal Chemistry 2018, 51, 39-95. DOI: 10.1016/bs.armc.2018.08.002
Jiménez-Antón MD, García-Calvo E, Gutiérrez C, Escribano MD, Kayali N, Luque-García JL, Olías-Molero AI, Corral MJ, Costi MP, Torrado JJ, Alunda JM. Pharmacokinetics and disposition of miltefosine in healthy mice and hamsters experimentally infected with Leishmania infantum. Eur J Pharm Sci 2018, 121: 281-286. DOI: 10.1016/j.ejps.2018.06.002
Linciano P, Moraes CB, Alcantara LM, Franco CH, Pascoalino B, Freitas-Junior LH, Macedo S, Santarem N, Cordeiro-da-Silva A, Gul S, Witt G, Kuzikov M, Ellinger B, Ferrari S, Luciani R, Quotadamo A, Costantino L, Costi MP. Aryl thiosemicarbazones for the treatment of trypanosomatidic infections. Eur J Med Chem 2018, 146: 423-434. DOI: 10.1016/j.ejmech.2018.01.043
Uliassi E, Piazzi L, Belluti F, Mazzanti A, Kaiser M, Brun R, Moraes CB, Freitas-Junior LH, Gul S, Kuzikov M, Ellinger B, Borsari C, Costi MP, Bolognesi ML. Development of a Focused Library of Triazole-Linked Privileged-Structure-Based Conjugates Leading to the Discovery of Novel Phenotypic Hits against Protozoan Parasitic Infections. ChemMedChem 2018, 13(7): 678-683. DOI: 10.1002/cmdc.201700786
Borsari C, Santarem N, Torrado J, Olías AI, Corral MJ, Baptista C, Gul S, Wolf M, Kuzikov M, Ellinger B, Witt G, Gribbon P, Reinshagen J, Linciano P, Tait A, Costantino L, Freitas-Junior LH, Moraes CB, Pascoalino BdS, Alcântara LM, Franco CH, Bertolacini CD, Fontana V, Tejera Nevado P, Clos J, Alunda JM, Cordeiro-da-Silva A, Ferrari S, Costi MP. Methoxylated 2'-hydroxychalcones as antiparasitic hit compounds. Eur J Med Chem 2017, 126: 1129-1135. DOI: 10.1016/j.ejmech.2016.12.017
Bruno S, Uliassi E, Zaffagnini M, Prati F, Bergamini C, Amorati R, Paredi G, Margiotta M, Conti P, Costi MP, Kaiser M, Cavalli A, Fato R, Bolognesi ML. Molecular basis for covalent inhibition of glyceraldehyde-3-phosphate dehydrogenase by a 2-phenoxy-1,4-naphthoquinone small molecule. Chem Biol Drug Des 2017, 90(2): 225-235. DOI: 10.1111/cbdd.12941
Di Pisa F, Landi G, Dello Iacono L, Pozzi C, Borsari C, Ferrari S, Santucci M, Santarem N, Cordeiro-da-Silva A, Moraes CB, Alcantara LM, Fontana V, Freitas-Junior LH, Gul S, Kuzikov M, Behrens B, Pöhner I, Wade RC, Costi MP, Mangani S. Chroman-4-One Derivatives Targeting Pteridine Reductase 1 and Showing Anti-Parasitic Activity. Molecules 2017, 22(3): E426. DOI: 10.3390/molecules22030426
Herrmann FC, Sivakumar N, Jose J, Costi MP, Pozzi C, Schmidt TJ. In Silico Identification and In Vitro Evaluation of Natural Inhibitors of Leishmania major Pteridine Reductase I. Molecules 2017, 22(12): E2166. DOI: 10.3390/molecules22122166
Jedwabny W, Panecka-Hofman J, Dyguda-Kazimierowicz E, Wade RC, Sokalski WA. Application of a simple quantum chemical approach to ligand fragment scoring for Trypanosoma brucei pteridine reductase 1 inhibition. J Comput Aided Mol Des 2017, 31(8): 715-728. DOI: 10.1007/s10822-017-0035-4
Linciano P, Dawson A, Pöhner I, Costa DM, Sá MS, Cordeiro-da-Silva A, Luciani R, Gul S, Witt G, Ellinger B, Kuzikov M, Gribbon P, Reinshagen J, Wolf M, Behrens B, Hannaert V, Michels PAM, Nerini E, Pozzi C, di Pisa F, Landi G, Santarem N, Ferrari S, Saxena P Lazzari S, Cannazza G, Freitas-Junior LH, Moraes CB, Pascoalino BS, Alcântara LM, Bertolacini CP, Fontana V, Wittig U, Müller W, Wade RC, Hunter WN, Mangani S, Costantino L, Costi MP. Exploiting the 2-Amino-1,3,4-thiadiazole Scaffold To Inhibit Trypanosoma brucei Pteridine Reductase in Support of Early-Stage Drug Discovery. ACS Omega 2017, 2(9): 5666-5683. DOI: 10.1021/acsomega.7b00473
Panecka-Hofman J, Pöhner I, Spyrakis F, Zeppelin T, Di Pisa F, Dello Iacono L, Bonucci A, Quotadamo A, Venturelli A, Mangani S, Costi MP, Wade RC. Comparative mapping of on-targets and off-targets for the discovery of anti-trypanosomatid folate pathway inhibitors. Biochim Biophys Acta Gen Subj 2017, 1861(12): 3215-3230. DOI: 10.1016/j.bbagen.2017.09.012
Pierce RJ, MacDougall J, Leurs R, Costi MP. The Future of Drug Development for Neglected Tropical Diseases: How the European Commission Can Continue to Make a Difference. Trends Parasitol 2017, 33(8): 581-583. DOI: 10.1016/j.pt.2017.04.007
Stank A, Kokh DB, Horn M, Sizikova E, Neil R, Panecka J, Richter S, Wade RC. TRAPP webserver: predicting protein binding site flexibility and detecting transient binding pockets. Nucleic Acids Res 2017, 35(W1): W325-W330. DOI: 10.1093/nar/gkx277
Uliassi E, Fiorani G, Krauth-Siegel RL, Bergamini C, Fato R, Bianchini G, Menéndez JC, Molina MT, López-Montero E, Falchi F, Cavalli A, Gul S, Kuzikov M, Ellinger B, Witt G, Moraes CB, Freitas-Junior LH, Borsari C, Costi MP, Bolognesi ML. Crassiflorone derivatives that inhibit Trypanosoma brucei glyceraldehyde-3-phosphate dehydrogenase (TbGAPDH) and Trypanosoma cruzi trypanothione reductase (TcTR) and display trypanocidal activity. Eur J Med Chem 2017, 141: 138-148. DOI: 10.1016/j.ejmech.2017.10.005
Borsari C, Luciani R, Pozzi C, Poehner I, Henrich S, Trande M, Cordeiro-da-Silva A, Santarem N, Baptista C, Tait A, Di Pisa F, Dello Iacono L, Landi G, Gul S, Wolf M, Kuzikov M, Ellinger B, Reinshagen J, Witt G, Gribbon P, Kohler M, Keminer O, Behrens B, Costantino L, Tejera Nevado P, Bifeld E, Eick J, Clos J, Torrado J, Jiménez-Antón MD, Corral MJ, Alunda JM, Pellati F, Wade RC, Ferrari S, Mangani S, Costi MP. Profiling of Flavonol Derivatives for the Development of Antitrypanosomatidic Drugs. J Med Chem 2016, 59(16): 7598-7616. DOI: 10.1021/acs.jmedchem.6b00698
Gaspar L, Moraes CB, Freitas-Junior LH, Ferrari S, Costantino L, Costi MP, Coron RP, Smith TK, Siqueira-Neto JL, McKerrow JH, Cordeiro-da-Silva A. Current and Future Chemotherapy for Chagas Disease. Curr Med Chem 2015, 22(37): 4293-4312. DOI: 10.2174/0929867322666151015120804


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Other contributions to the scientific community
+"The good story of dogs who helped pharmacologists in the discovery of a new drug against leishmaniasis."

Watch the presentation online: https://youtu.be/8WZLSlU8u4M
13/09/2019 Oral presentation UNIVERSITA DEGLI STUDI DI MODENA E REGGIO EMILIA

+"Characterization of T. cruzi dihydrofolate reductase-thymidylate synthase (DHFR-TS) in complex with catalytic species: crystallographic evidences."

Didcot, UK
12/12/2016 Poster UNIVERSITA DEGLI STUDI DI SIENA

+"Drug Discovery enhancing Systems."

DKFZ, Heidelberg, Germany
07/11/2016 Poster HITS GGMBH

+"Synergy activities on Neglected Tropical Disease drug discovery within FP7 EU context."

3rd COST Action CM1307 Conference, Madrid, Spain
24/10/2016 Poster UNIVERSITA DEGLI STUDI DI MODENA E REGGIO EMILIA

+"Dinitroaniline-Ether Phospholipid Hybrids."

Madrid, Spain
24/10/2016 Poster ETHNIKO IDRYMA EREVNON

+"Fragment-Based Drug Discovery fosters the identification of new leads against Trypanosoma brucei PTR1."

Madrid, Spain
24/10/2016 Poster ETHNIKO IDRYMA EREVNON

+"Targeting the folate transporters to transit anti-parasitic agents through the macrophage to Leishmania spp intracellular target."

Breckenridge, Colorado, USA
19/09/2016 Oral presentation to a scientific event UNIVERSITA DEGLI STUDI DI MODENA E REGGIO EMILIA

+"Application of theoretical ab initio models for scoring inhibitory activities in fragment-based drug design against Trypanosoma brucei pteridine reductase 1."

Breckenridge, Colorado, USA
19/09/2016 Poster HITS GGMBH

+"In silico Prediction of Biomolecular Recognition."

6th EuCheMS Chemistry Congress, Seville, Spain
12/09/2016 Oral presentation to a scientific event HITS GGMBH

+"Exploring Protein Dynamics for Ligand Design."

21st EuroQSAR conference, Verona, Italy
05/09/2016 Oral presentation to a scientific event HITS GGMBH

+"Design and Synthesis of Heteroaryl-Substituted Ether Phospholipids Possessing Antiparasitic Activity."

Manchester, UK
29/08/2016 Oral presentation to a scientific event ETHNIKO IDRYMA EREVNON

+"Antileishmanial Dinitroaniline-Ether Phospholipid Hybrids."

EFMC 2016 (EFMC International Symposium on Medicinal Chemistry ) - Manchester UK
29/08/2016 Oral presentation to a scientific event ETHNIKO IDRYMA EREVNON

+"Comparative Mapping of On-Targets and Off-Targets for the Discovery of Anti-Trypanosomatid Folate Pathway Inhibitors."

21st EuroQSAR conference
04/08/2016 Poster HITS GGMBH

+"Diversity and Diversification: Microbial Chemistry for Discovery and Development."

St. Catherine's College, University of Oxford, UK
13/07/2016 Oral presentation to a scientific event HYPHA DISCOVERY LIMITED

+"In vitro Activities of Ring-Substituted Phospholipid Derivatives Against Trypanosoma cruzi: Antiproliferative and Ultrastructural Effects."

Global Challenge,Leon, Spain
13/07/2016 Oral presentation to a scientific event ETHNIKO IDRYMA EREVNON

+"Wie Mathematik helfen kann Parasiten zu bekämpfen (How mathematics can help to fight parasites)."

Watch the presentation online: https://www.youtube.com/watch?v=K_VNiBL6IL8 (in German)

University of Heidelberg
27/06/2016 Oral presentation to a wider public HITS GGMBH

+"Automatic detection of UniprotIDs in Excel-table and link to UniprotKB and StringDB."

Rostock, Germany
17/05/2016 Oral presentation to a scientific event HITS GGMBH

+"Chromen-4-One and Miltefosine Derivatives as Potent Antiparasitic Agents."

The Sixth European Workshop in Drug Synthesis (VI EWDSy), Certosa di Pontignano, Italy
16/05/2016 Poster UNIVERSITA DEGLI STUDI DI MODENA E REGGIO EMILIA

+"Validation of protein targets for therapeutic intervention by small molecules? The minimum information about a bioactive compound."

Porto, Portugal
06/05/2016 Oral presentation to a scientific event FRAUNHOFER-GESELLSCHAFT ZUR FOERDERUNG DER ANGEWANDTEN FORSCHUNG E.V.

+"Computational drug design for Trypanosomatidic infections."

University of Bayreuth
14/01/2016 Oral presentation to a scientific event HITS GGMBH

+"Flavonoid-like compounds as potent antitrypanosomal and antileishmanial leads."

Italian medical society, Parma, Italy
18/12/2015 Oral presentation to a scientific event UNIVERSITA DEGLI STUDI DI MODENA E REGGIO EMILIA

+"What determines docking performance in drug discovery? A case study of PTR1, an anti-parasitic target."

11th German Conference on chemoinformatics, Fulda, Germany
08/11/2015 Poster HITS GGMBH

+"A novel drug discovery pipeline to spur innovations against Trypanosomatidic infections."

COST Meeting CM1307, Belgrade, Serbia
27/10/2015 Oral presentation to a scientific event UNIVERSITA DEGLI STUDI DI MODENA E REGGIO EMILIA

+"Integrated platforms for drug discovery campaigns: the role of protein crystallography."

Division of the Chemistry of Biological Systems of the Italian Chemical Society, Siracusa, Italy
24/09/2015 Oral presentation to a scientific event UNIVERSITA DEGLI STUDI DI SIENA

+"Structural exploration and biological evaluation of 2-amino-1,3,4-thiadiazoles as PTR1 inhibitors for the treatment of Trypanosomiasis and Leishmaniasis."

XXIII National Meeting in Medicinal Chemistry - 9th Young Medicinal Chemists Symposium, Fisciano, Italy
16/09/2015 Oral presentation to a scientific event UNIVERSITA DEGLI STUDI DI MODENA E REGGIO EMILIA

+"Differential mass-spectrometry proteomic and bioinformatic analysis of Leishmania donovani treated with miltefosine and analogs."

6th International Conference on Biomarkers, Toronto, Canada
31/08/2015 Oral presentation to a scientific event UNIVERSITA DEGLI STUDI DI MODENA E REGGIO EMILIA

+"Flavonoid-like compounds as antitrypanosoma candidates."

Spanish Italian Medicial Chemistry Congress (SIMCC_2015)
13/07/2015 Poster UNIVERSITA DEGLI STUDI DI MODENA E REGGIO EMILIA

+"Antiparasitic constrained ether phospholipid derivatives with broad spectrum activity against trypanosomatidic infections."

1st International Controlled Release Society Congress (ICCRS), Athens, Greece
27/05/2015 Poster ETHNIKO IDRYMA EREVNON

+"Comparative analysis of targets and off-targets for the discovery of anti-trypanosomatid folate pathway inhibitors."

EWDD workshop, Italy
18/05/2015 Poster HITS GGMBH

+"Drug Discovery in Trypanosomatidic Infections."

Italian Chemistry Society
18/12/2014 Poster UNIVERSITA DEGLI STUDI DI MODENA E REGGIO EMILIA

+"Towards Improved Selective Pteridine Reductase Inhibitors As Antiparasitic Agents."

COST Action CM1307 / CaPF joint meeting Calvi, Corsica, France
27/10/2014 Poster HITS GGMBH

+"Pitfalls associated to the cultivation of Leishmania: a practical example."

COST Action CM1307 / CaPF joint meeting Calvi, Corsica, France
27/10/2014 Oral presentation to a scientific event INSTITUTO DE BIOLOGIA MOLECULAR E CELULAR - IBMC

+"Synergy activity within Trypanosomatidic infections."

COST Action CM1307 / CaPF joint meeting Calvi, Corsica, France
27/10/2014 Oral presentation to a scientific event UNIVERSITA DEGLI STUDI DI MODENA E REGGIO EMILIA

+"Development of flavonoids derivatives as leads against Leishmaniasis and Trypanosomiasis."

COST Action CM1307 / CaPF joint meeting Calvi, Corsica, France
27/10/2014 Oral presentation to a scientific event UNIVERSITA DEGLI STUDI DI MODENA E REGGIO EMILIA

+"Activity based mass spectrometry profile and target identification."

Drug Discovery India
11/09/2014 Oral presentation to a wider public UNIVERSITA DEGLI STUDI DI MODENA E REGGIO EMILIA



Press releases and related dissemantion
+"Platform for drug discovery."

28/11/2016 Articles published in the popular press UNIVERSITA DEGLI STUDI DI MODENA E REGGIO EMILIA, Italy.

+"NMTrypI Members attend International Symposium on NPD in Brazil."

01/04/2015 Press releases UNIVERSITA DEGLI STUDI DI MODENA E REGGIO EMILIA, Italy.

+"LNBio represents Brazil in International Consortium."

04/03/2015 Press releases CENTRO NACIONAL DE PESQUISA EM ENERGIA E MATERIAS ASSOCIACAO PRIVADA (CNPEM), Brazil.

+"Preclinical drug development Project."

Giornata della Chimica 29/09/2014 Flyers UNIVERSITA DEGLI STUDI DI MODENA E REGGIO EMILIA, Italy.

+"IBMC no centro do combate às doenças tropicais."

http://noticias.up.pt/ibmc-no-centro-do-combate-as-doencas-tropicais/
16/09/2014 Press releases INSTITUTO DE BIOLOGIA MOLECULAR E CELULAR - IBMC, Portugal.

+"Sleep disorder, Chagas Disease and Leishmaniasis in the spotlight."

15/09/2014 Press releases INSTITUTO DE BIOLOGIA MOLECULAR E CELULAR - IBMC, Portugal.

+"Infectious diseases: Italy leader of an international project."

https://www.researchitaly.it/en/news/infectious-diseases-italy-leader-of-an-international-project/
21/03/2014 Press releases UNIVERSITA DEGLI STUDI DI MODENA E REGGIO EMILIA, Italy.

+"Drugs improvement to combat Trypanosomatidic infections."

Cordis news http://cordis.europa.eu/news/rcn/36486_en.html
18/03/2014 Websites/Applications UNIVERSITA DEGLI STUDI DI MODENA E REGGIO EMILIA, Italy.

+"Modena leads the way for an international research project on infectious diseases."

http://www.9colonne.it/adon.pl?act=doc&doc=71654#.VL0hzkfF98E
11/03/2014 Press releases UNIVERSITA DEGLI STUDI DI MODENA E REGGIO EMILIA, Italy.

+"7.6M drug development programme underway to target leishmaniasis, sleeping sickness and Chagas disease."

http://www.hyphadiscovery.co.uk/wp-content/uploads/2014/04/NMTrypI-press-release-LE-draft-5-March-2014-1_1-TC.pdf
05/03/2014 Press releases HYPHA DISCOVERY LIMITED, UK.

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