title: Target-based molecular modeling strategies for schistosomiasis drug discovery.
abstract: Schistosomiasis, a neglected tropical disease caused by worms from the class Trematoda (genus Schistosoma), is a serious chronic condition that has been reported in approximately 80 countries. Nearly 250 million people are affected worldwide, mostly in the sub-Saharan Africa. Praziquantel, the mainstay of treatment, has been used for 30 years, and cases of resistance have been reported. The purpose of this perspective is to discuss current target-based molecular modeling strategies in schistosomiasis drug discovery. Advances in the field and the role played by the integration between computational modeling and experimental validation are also discussed. Finally, recent cases of the contribution of modern approaches in computational medicinal chemistry to the field are explored.
authors.affiliation: Laboratório de Química Medicinal e Computacional, Centro de Pesquisa e Inovação em Biodiversidade e Fármacos, Instituto de Física de São Carlos, Universidade de São Paulo, Av. João Dagnone 1100, São Carlos-SP, 13563-120, Brazil.
authors.forename: Leonardo G
authors.initials: LG
authors.lastname: Ferreira
authors.forename: Glaucius
authors.initials: G
authors.lastname: Oliva
authors.forename: Adriano D
authors.initials: AD
authors.lastname: Andricopulo
mesh_terms: D000818:Animals; D000871:Anthelmintics / Q000737:chemistry / Q000494:pharmacology*; D003198:Computer Simulation; D055808:Drug Discovery / Q000379:methods*; D006801:Humans; D008958:Models, Molecular; D058990:Molecular Targeted Therapy / Q000379:methods; D058069:Neglected Diseases / Q000188:drug therapy*; D012547:Schistosoma / Q000187:drug effects* / Q000378:metabolism; D012552:Schistosomiasis / Q000188:drug therapy* / Q000469:parasitology
chemical_list: D000871:Anthelmintics