Science Week 2014

MOLECULAR DOCKING FOR INFECTIONS

Research in pathophysiology and pharmacology

dockingexample docking 1. African sleeping sickness (African trypanosomiasis) Trypanosoma brucei (eflornitine, nifurtimox, melarsoprol, pentamidine, suramine—cyclic AMC phosphodiesterase, TbM32 protease and ACE2 as model) 2. Amebiasis Entamoeba histolytica (auranofin adn thioredoxin reductase, paromycin, chloroquine) 3. Anthrax Bacillus anthracis (3 proteins in toxin: lethal factor, edema factor and protective antigen against raxibacumab, and ciprofloxacin and others against polyD-glutamic acid capsule) 4. Bacterial vaginosis (BV) multiple bacteria (Gardnerella vaginalis, metronidazol and tetraciclin against ferredoxin oxidorectuctase and CYP2C9 ) 5- Botulism botulinum toxin (BoNT-A and E against SNAP25, BoNT B, D and F against synaptobrevin and C aganst syntaxin) 6. Bubonic plague the bacterial family Enterobacteriaceae (Yersinia pestis, streptomycin receptor in the ribosome) 7. Syphilis Treponema pallidum (penicillin and penicillin binding proteins) 8. Tetanus Clostridium tetani (neurotoxin receptor and gangliosides His1293, His1270, Trp 1288,… check!) 9. Gonorrhea Neisseria gonorrhoeae (azithromycin, ceftriaxone, doxycycline against cellular adherssion CEACAM1, CEACAM3, CR3, CD46) 10. SARS (Severe Acute Respiratory Syndrome) SARS coronavirus (ribavirin,oseltamivir, foscarnet against S-protein-ACE2, SARS-CoV M, papain-like protease 2, SARS.CoV RdRp, SARS-CoV helicase) 11. Influenza (flu) Orthomyxoviridae family (oseltamivir and neuroaminidase) 12. Salmonellosis Salmonella genus (antibiotic resistant with cefotaxime, cephalothin, imipenem against D-Ala-D-Ala peptidase and penicillin binding protein 3) 13. Candidiasis (Moniliasis; Thrush) usually Candida albicans and other Candida species (clotrimazole, ketoconazole, fluconazole, itraconazole, amphotericine B, nystatine agins Erg11p lanosterol14 alpha demethylase and CDR1, CDR2 for drug resistance) 14. Cholera Vibrio cholerae (toxin, erythromycin and tetracyclin for protein disulfide isomerase, Arf6, guanyl nucleotide binding protein of the adenylate cyclase system) 15. Clostridium difficile infection Clostridium difficile (metronidazole; vancomycin for histidine kinase VanSsc) 16. Common cold (Acute viral rhinopharyngitis; Acute coryza) usually rhinoviruses and coronaviruses (pleconaril for human rhinovirus VP1 Thyr152,Val191, VP2, VP4, etc) 17. Creutzfeldt-Jakob disease (CJD) PRNP (imiquimod for TLR7, prion for amyloid receptor beta, 37kD laminin receptor in extracellular matrix) 18. Dengue fever Dengue viruses (DEN-1, DEN-2, DEN-3 and DEN-4) (5-Aza-7-deazaguanosine for protease inhibitor or Non Structural protein NS3 and NS5 and project Discovering Dengue Drugs Together) 19. Diphtheria Corynebacterium diphtheriae (toxin against heparin binding epidermal growth factor similar to NAD+diphtamide ADP-ribosyltransferase) Alumnes de Batxillerat científic i tecnològic que presentaran els seus resultats de docking al Centre Cultural de Martorell el dimarts 18 de novembre de 2014 dintre de la Setmana de la Ciència a Catalunya 2014: Albert Andrés, Sergi Bosquet, Laura Buch, Luis Casanova, Pol Cesáreo, Alba Cifuentes, Cristian Danoz, Hadia Drame, Souhaila El Bahkti, Ali El Kouazi, Omar Espinoza, Silvai Fuertes, Alan Gallego, Oriol Gil, M. Angel Gracia, Elisabeth Hernan, Imad Laamri, Agustín López, Oscar Lorente, Ariadna Lozano, Esther Martín, Joan Mataró, Adrián Mora, Paula Munné, Manuel Muñoz, Elsa Naranjo, Cèlia Ortega, Adriana Pla, Ferran Povill, Guillem Ripoll, Laura Romero, Angel Rozalen, Cora Rufian, Julia Sosa, Carla Viñals, Lourdes Yébenes Professor de “Contemporary Sciences”: Francesc Pérez

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