Discovery of Novel Antischistosomal Agents by Molecular Modeling Approaches.
Schistosomiasis, a chronic neglected tropical disease caused by Schistosoma worms, is reported in nearly 80 countries. Although the disease affects approximately 260 million people, the treatment relies exclusively on praziquantel, a drug discovered in the mid-1970s that lacks efficacy against the larval stages of the parasite. In addition, the dependence on a single treatment has raised concerns about drug resistance, and reduced susceptibility has already been found in laboratory and field isolates. Therefore, novel therapies for schistosomiasis are needed, and several approaches have been used to that end. One of these strategies, molecular modeling, has been increasingly integrated with experimental techniques, resulting in the discovery of novel antischistosomal agents.
Instituto de Física de São Carlos, Universidade de São Paulo, São Carlos, São Paulo, Brazil.
Ana C
AC
Mafud
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, Avenida João Dagnone 1100, 13563-120, São Carlos, São Paulo, Brazil.
Leonardo G
LG
Ferreira
Instituto de Física de São Carlos, Universidade de São Paulo, São Carlos, São Paulo, Brazil.
Yvonne P
YP
Mascarenhas
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, Avenida João Dagnone 1100, 13563-120, São Carlos, São Paulo, Brazil.
Adriano D
AD
Andricopulo
Núcleo de Pesquisa em Doenças Negligenciadas, Universidade Guarulhos, Praça Tereza Cristina, 229 Centro, 07023-070, Guarulhos, São Paulo, Brazil. Electronic address: josuem@usp.br.
Josué
J
de Moraes
D000818:Animals; D055808:Drug Discovery; D004351:Drug Resistance; D008958:Models, Molecular; D012547:Schistosoma / Q000187:drug effects; D012556:Schistosomicides / Q000737:chemistry* / Q000494:pharmacology
D012556:Schistosomicides
Schistosoma; ligand-based drug design; molecular docking; quantitative structure–property relationship; structure-based drug design; virtual screening