Identification of new antimalarial leads by use of virtual screening against cytochrome bc(1).

Tiago Rodrigues; Rui Moreira; Jiri Gut; Philip J. Rosenthal; Paul M. O'Neill; Giancarlo Biagini; Francisca Lopes; Daniel J.V.A. Dos Santos; Rita C. Guedes

doi:10.1016/j.bmc.2011.09.004

Identification of new antimalarial leads by use of virtual screening against cytochrome bc(1).

Tiago Rodrigues, Rui Moreira, Jiri Gut, Philip J. Rosenthal, Paul M. O'Neill, Giancarlo Biagini, Francisca Lopes, Daniel J.V.A. Dos Santos, Rita C. Guedes

Tropical Disease Biology

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

11 Citations (Scopus)

Abstract

Cytochrome bc(1) is a validated drug target in malaria parasites. The spread of Plasmodiumfalciparum strains resistant to multiple antimalarials emphasizes the urgent need for new drugs. We screened in silico the ZINC and MOE databases, using ligand- and structure-based approaches, to identify new leads for development. The most active compound presented an IC(50) value against cultured P. falciparum of 2μM and a docking pose consistent with its activity.

Original language	English
Pages (from-to)	6302-6308
Number of pages	7
Journal	Bioorganic and Medicinal Chemistry
Volume	19
Issue number	21
DOIs	https://doi.org/10.1016/j.bmc.2011.09.004
Publication status	Published - 1 Nov 2011

Keywords

malaria
pharmacophore
virtual screening

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1016/j.bmc.2011.09.004

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title = "Identification of new antimalarial leads by use of virtual screening against cytochrome bc(1).",

abstract = "Cytochrome bc(1) is a validated drug target in malaria parasites. The spread of Plasmodiumfalciparum strains resistant to multiple antimalarials emphasizes the urgent need for new drugs. We screened in silico the ZINC and MOE databases, using ligand- and structure-based approaches, to identify new leads for development. The most active compound presented an IC(50) value against cultured P. falciparum of 2μM and a docking pose consistent with its activity.",

keywords = "malaria, pharmacophore, virtual screening",

author = "Tiago Rodrigues and Rui Moreira and Jiri Gut and Rosenthal, \{Philip J.\} and O'Neill, \{Paul M.\} and Giancarlo Biagini and Francisca Lopes and \{Dos Santos\}, \{Daniel J.V.A.\} and Guedes, \{Rita C.\}",

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T1 - Identification of new antimalarial leads by use of virtual screening against cytochrome bc(1).

AU - Rodrigues, Tiago

AU - Moreira, Rui

AU - Gut, Jiri

AU - Rosenthal, Philip J.

AU - O'Neill, Paul M.

AU - Biagini, Giancarlo

AU - Lopes, Francisca

AU - Dos Santos, Daniel J.V.A.

AU - Guedes, Rita C.

PY - 2011/11/1

Y1 - 2011/11/1

N2 - Cytochrome bc(1) is a validated drug target in malaria parasites. The spread of Plasmodiumfalciparum strains resistant to multiple antimalarials emphasizes the urgent need for new drugs. We screened in silico the ZINC and MOE databases, using ligand- and structure-based approaches, to identify new leads for development. The most active compound presented an IC(50) value against cultured P. falciparum of 2μM and a docking pose consistent with its activity.

AB - Cytochrome bc(1) is a validated drug target in malaria parasites. The spread of Plasmodiumfalciparum strains resistant to multiple antimalarials emphasizes the urgent need for new drugs. We screened in silico the ZINC and MOE databases, using ligand- and structure-based approaches, to identify new leads for development. The most active compound presented an IC(50) value against cultured P. falciparum of 2μM and a docking pose consistent with its activity.

KW - malaria

KW - pharmacophore

KW - virtual screening

U2 - 10.1016/j.bmc.2011.09.004

DO - 10.1016/j.bmc.2011.09.004

M3 - Article

SN - 0968-0896

VL - 19

SP - 6302

EP - 6308

JO - Bioorganic and Medicinal Chemistry

JF - Bioorganic and Medicinal Chemistry

IS - 21

ER -

Identification of new antimalarial leads by use of virtual screening against cytochrome bc(1).

Abstract

Keywords

UN SDGs

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