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Exploiting Structural Analysis, <i>in Silico</i> Screening, and Serendipity To Identify Novel Inhibitors of Drug-Resistant Falciparum Malaria

16 Jan 2009

Abstract excerpt

Plasmodium falciparum thymidylate synthase-dihydrofolate reductase (TS-DHFR) is an essential enzyme in folate biosynthesis and a major malarial drug target. This bifunctional enzyme thus presents different design approaches for developing novel inhibitors against drug-resistant mutants. We performed a high-throughput in silico screen of a database of diverse, drug-like molecules against a non-active-site pocket...

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PMID: 19146480
DOI: 10.1021/cb8002804

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