title: Computer-Aided Drug Design Using Sesquiterpene Lactones as Sources of New Structures with Potential Activity against Infectious Neglected Diseases.
abstract: This review presents an survey to the biological importance of sesquiterpene lactones (SLs) in the fight against four infectious neglected tropical diseases (NTDs)-leishmaniasis, schistosomiasis, Chagas disease, and sleeping sickness-as alternatives to the current chemotherapies that display several problems such as low effectiveness, resistance, and high toxicity. Several studies have demonstrated the great potential of some SLs as therapeutic agents for these NTDs and the relationship between the protozoal activities with their chemical structure. Recently, Computer-Aided Drug Design (CADD) studies have helped increase the knowledge of SLs regarding their mechanisms, the discovery of new lead molecules, the identification of pharmacophore groups and increase the biological activity by employing in silico tools such as molecular docking, virtual screening and Quantitative-Structure Activity Relationship (QSAR) studies.
authors.affiliation: Post-Graduate Program in Natural and Synthetic Bioactive Products, Federal University of Paraíba, 58051-900 João Pessoa, PB, Brazil. caherrera@ltf.ufpb.br.
authors.forename: Chonny
authors.initials: C
authors.lastname: Herrera Acevedo
authors.affiliation: Post-Graduate Program in Natural and Synthetic Bioactive Products, Federal University of Paraíba, 58051-900 João Pessoa, PB, Brazil. luciana.scotti@gmail.com.
authors.forename: Luciana
authors.initials: L
authors.lastname: Scotti
authors.affiliation: Post-Graduate Program in Natural and Synthetic Bioactive Products, Federal University of Paraíba, 58051-900 João Pessoa, PB, Brazil. mateusfalves@gmail.com.
authors.forename: Mateus
authors.initials: M
authors.lastname: Feitosa Alves
authors.affiliation: Post-Graduate Program in Natural and Synthetic Bioactive Products, Federal University of Paraíba, 58051-900 João Pessoa, PB, Brazil. margareth@ltf.ufpb.br.
authors.forename: Margareth De Fátima
authors.initials: MF
authors.lastname: Formiga Melo Diniz
authors.affiliation: Post-Graduate Program in Natural and Synthetic Bioactive Products, Federal University of Paraíba, 58051-900 João Pessoa, PB, Brazil. mtscotti@gmail.com.
authors.forename: Marcus Tullius
authors.initials: MT
authors.lastname: Scotti
mesh_terms: D000818:Animals; D000981:Antiprotozoal Agents / Q000737:chemistry* / Q000494:pharmacology; D014355:Chagas Disease / Q000188:drug therapy; D017076:Computer-Aided Design; D015195:Drug Design; D006801:Humans; D007783:Lactones / Q000737:chemistry* / Q000494:pharmacology; D007891:Leishmania / Q000187:drug effects; D007896:Leishmaniasis / Q000188:drug therapy; D008958:Models, Molecular; D062105:Molecular Docking Simulation; D058069:Neglected Diseases / Q000188:drug therapy*; D021281:Quantitative Structure-Activity Relationship; D012547:Schistosoma / Q000187:drug effects; D012552:Schistosomiasis / Q000188:drug therapy; D012717:Sesquiterpenes / Q000737:chemistry* / Q000494:pharmacology; D014345:Trypanosoma / Q000187:drug effects; D014353:Trypanosomiasis, African / Q000188:drug therapy
chemical_list: D000981:Antiprotozoal Agents; D007783:Lactones; D012717:Sesquiterpenes
keywords: Chagas disease; QSAR studies; computer-aided drug design; leishmaniasis; neglected tropical diseases; schistosomiasis; secondary metabolites; sesquiterpene lactones; sleeping sickness