Discovery of new antimalarials from commercial drugs by in silico and in vitro screening

被引：0

作者：

Machado Tugores, Yanetsy ^{[1
]}

Meneses Marcel, Alfredo ^{[1
]}

Marrero Ponce, Yovani ^{[2
,3
]}

Aran, Vicente J. ^{[4
]}

Escario Garcia-Trevijano, Jose Antonio ^{[5
]}

Huong Le Thi Thu ^{[2
]}

Garcia Sanchez, Rory N.

Gomez Barrio, Alicia ^{[5
]}

机构：

[1] Univ Cent Martha Abreu Las Villas UCLV, Ctr Bioact Quim, Dept Parasitol, Santa Clara 54830, Villa Clara, Cuba

[2] UCLV, Fac Quim Farm, Unit Computer Aided Mol Biosil Discovery & Bioinf, Santa Clara 54830, Villa Clara, Cuba

[3] Univ Valencia, Inst Univ Ciencia Mol, E-46071 Valencia, Spain

[4] CSIC, Inst Quim Med, E-28006 Madrid, Spain

[5] Univ Complutense Madrid, Fac Farm, Dept Parasitol, E-28040 Madrid, Spain

来源：

ANALES DE LA REAL ACADEMIA NACIONAL DE FARMACIA | 2012年 / 78卷 / 04期

关键词：

Antimalarial drug; Virtual screening; Plasmdium falciparum;

D O I：

暂无

中图分类号：

R9 [药学];

学科分类号：

1007 ;

摘要：

Increased efforts in antimalarial drug discovery are urgently needed. This paper applies a virtual screening protocol consisting of different computational filters in order to identify new antimalarial scaffolds from a structurally diverse library. This procedure has retained 38 new virtual hit which 12 were selected for experimental evaluation against Plasmodium falciparum, 3 of them showed significant antimalarial activity. These compounds have diverse chemical structures unrelated to existing antimalarial drugs can therefore be considered as new lead compounds, which leave an open door to the development of new antimalarials.

引用

页码：461 / 498

页数：34

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