title: In vitro and in silico studies of polycondensed diazine systems as anti-parasitic agents.
abstract: Parasitic diseases caused by protozoarian agents are still relevant today more than ever. Recently, we synthesized several polycondensed diazine derivatives by means 1,3-dipolar cycloaddition reactions. A broad selection of these compounds were submitted to in vitro biological screening against Plasmodium falciparum, Leishmania infantum, Trypanosoma brucei, and Trypanosoma cruzi, resulting active at micromolar level. Induced Fit Docking/MM-GBSA studies were performed giving interesting indications about the probable mechanism of action of the most active compounds.
authors.affiliation: Dipartimento di Scienze e Tecnologie Molecolari e Biomolecolari (STEMBIO) Sezione di Chimica Farmaceutica e Biologica, Università di Palermo Via Archirafi, 32, 90123 Palermo, Italy. annamaria.almerico@unipa.it
authors.forename: Anna Maria
authors.initials: AM
authors.lastname: Almerico
authors.forename: Marco
authors.initials: M
authors.lastname: Tutone
authors.forename: Annalisa
authors.initials: A
authors.lastname: Guarcello
authors.forename: Antonino
authors.initials: A
authors.lastname: Lauria
mesh_terms: D000977:Antiparasitic Agents / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology*; D004305:Dose-Response Relationship, Drug; D006834:Hydrazines / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology*; D018314:Leishmania infantum / Q000187:drug effects*; D008958:Models, Molecular; D015394:Molecular Structure; D021261:Parasitic Sensitivity Tests; D010963:Plasmodium falciparum / Q000187:drug effects*; D013329:Structure-Activity Relationship; D014346:Trypanosoma brucei brucei / Q000187:drug effects*; D014349:Trypanosoma cruzi / Q000187:drug effects*
chemical_list: D000977:Antiparasitic Agents; D006834:Hydrazines