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

Rodrigues, Tiago, Moreira, Rui, Gut, Jiri, Rosenthal, Philip J, O Neill, Paul M, Biagini, Giancarlo ORCID: https://orcid.org/0000-0001-6356-6595, Lopes, Francisca, Dos Santos, Daniel J V A and Guedes, Rita C (2011) 'Identification of new antimalarial leads by use of virtual screening against cytochrome bc(1).'. Bioorganic and Medicinal Chemistry, Vol 19, Issue 21, pp. 6302-8.

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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.

Item Type:	Article
Uncontrolled Keywords:	Malaria Virtual screening Cytochrome bc1 Pharmacophore
Subjects:	QV Pharmacology > Anti-Inflammatory Agents. Anti-Infective Agents. Antineoplastic Agents > QV 256 Antimalarials QV Pharmacology > QV 38 Drug action. QV Pharmacology > Drug Standardization. Pharmacognosy. Medicinal Plants > QV 771 Standardization and evaluation of drugs WC Communicable Diseases > Tropical and Parasitic Diseases > WC 750 Malaria
Digital Object Identifer (DOI):	https://doi.org/10.1016/j.bmc.2011.09.004
Depositing User:	Mary Creegan
Date Deposited:	15 Nov 2011 15:15
Last Modified:	08 Jun 2018 11:10
URI:	https://archive.lstmed.ac.uk/id/eprint/2432

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