Descubrimiento de nuevos antimaláricos a partir de fármacos conocidos mediante cribado in silico e in vitro

Yanetsy Machado Tugores; Alfredo Meneses Marcel; Yovani Marrero Ponce; Vicente J. Aran; José Antonio Escario García-Trevijano; Huong Le Thi Thu; Rory N. García Sánchez; Alicia Gómez Barrio

Descubrimiento de nuevos antimaláricos a partir de fármacos conocidos mediante cribado in silico e in vitro

Translated title of the contribution: Discovery of new antimalarials from commercial drugs by in silico and in vitro screening

Yanetsy Machado Tugores^*
, Alfredo Meneses Marcel
, Yovani Marrero Ponce
, Vicente J. Aran
, José Antonio Escario García-Trevijano
, Huong Le Thi Thu
, Rory N. García Sánchez
, Alicia Gómez Barrio

^*Corresponding author for this work

Universidad Central Marta Abreu de Las Villas
UCM
UCLV
Universitat de València
CSIC - Medicinal Chemistry Institute
Laboratorio de Investigación de Productos Naturales Antiparasitarios de la Amazonía

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

Abstract

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.

Translated title of the contribution	Discovery of new antimalarials from commercial drugs by in silico and in vitro screening
Original language	Spanish
Pages (from-to)	401-416
Number of pages	16
Journal	Anales de la Real Academia Nacional de Farmacia
Volume	78
Issue number	4
State	Published - 2012
Externally published	Yes

Cite this

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title = "Descubrimiento de nuevos antimal{\'a}ricos a partir de f{\'a}rmacos conocidos mediante cribado in silico e in vitro",

abstract = "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.",

keywords = "Antimalarial drug, Plasmdium falciparum, Virtual screening",

author = "Tugores, \{Yanetsy Machado\} and Marcel, \{Alfredo Meneses\} and Ponce, \{Yovani Marrero\} and Aran, \{Vicente J.\} and Garc{\'i}a-Trevijano, \{Jos{\'e} Antonio Escario\} and Thu, \{Huong Le Thi\} and \{Garc{\'i}a S{\'a}nchez\}, \{Rory N.\} and Barrio, \{Alicia G{\'o}mez\}",

year = "2012",

language = "Espa{\~n}ol",

volume = "78",

pages = "401--416",

journal = "Anales de la Real Academia Nacional de Farmacia",

issn = "1697-428X",

publisher = "Real Academia de Farmacia",

number = "4",

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TY - JOUR

T1 - Descubrimiento de nuevos antimaláricos a partir de fármacos conocidos mediante cribado in silico e in vitro

AU - Tugores, Yanetsy Machado

AU - Marcel, Alfredo Meneses

AU - Ponce, Yovani Marrero

AU - Aran, Vicente J.

AU - García-Trevijano, José Antonio Escario

AU - Thu, Huong Le Thi

AU - García Sánchez, Rory N.

AU - Barrio, Alicia Gómez

PY - 2012

Y1 - 2012

N2 - 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.

AB - 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.

KW - Antimalarial drug

KW - Plasmdium falciparum

KW - Virtual screening

UR - https://www.scopus.com/pages/publications/84883056805

M3 - Artículo

AN - SCOPUS:84883056805

SN - 1697-428X

VL - 78

SP - 401

EP - 416

JO - Anales de la Real Academia Nacional de Farmacia

JF - Anales de la Real Academia Nacional de Farmacia

IS - 4

ER -

Descubrimiento de nuevos antimaláricos a partir de fármacos conocidos mediante cribado in silico e in vitro

Abstract

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