Computational insights into the suicide inhibition of Plasmodium falciparum Fk506-binding protein 35
Autor: | Russell J. Boyd, Corey A. MacDonald |
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Rok vydání: | 2015 |
Předmět: |
Models
Molecular Clinical Biochemistry Plasmodium vivax Plasmodium falciparum Drug Resistance Pharmaceutical Science Isomerase Biology Biochemistry Molecular mechanics Tacrolimus Binding Proteins Antimalarials Structure-Activity Relationship X-Ray Diffraction Drug Discovery medicine Humans Computer Simulation Molecular Biology Genetics Organic Chemistry Peptidylprolyl Isomerase biology.organism_classification medicine.disease Virology 3. Good health FKBP Suicide inhibition Homo sapiens Drug Design Molecular Medicine Quantum Theory Malaria |
Zdroj: | Bioorganicmedicinal chemistry letters. 25(16) |
ISSN: | 1464-3405 |
Popis: | Malaria is a parasite affecting millions of people worldwide. With the risk of malarial resistance reaching catastrophic levels, novel methods into the inhibition of this disease need to be prioritized. The exploitation of active site differences between parasitic and human peptidyl-prolyl cis/trans isomerases can be used for suicide inhibition, effectively poisoning the parasite without affecting the patient. This method of inhibition was explored using Plasmodium falciparum and Homo sapiens Fk506-binding proteins as templates for quantum mechanics/molecular mechanics calculations. Modification of the natural substrate has shown suicide inhibition is a valid approach for novel anti-malarials with little risk for parasitic resistance. |
Databáze: | OpenAIRE |
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