Mapping the Pathway and Dynamics of Bestatin Inhibition of the Plasmodium falciparum M1 Aminopeptidase PfA-M1

Keyphrases

• Plasmodium Falciparum 100%
• Bestatin 100%
• M1 Aminopeptidase 100%
• Active Sites 40%
• Hidden Markov 40%
• Markov State Model 40%
• Dissociation 20%
• Molecular Dynamics Simulation 20%
• Potent Inhibitor 20%
• Weak Interactions 20%
• Metallopeptidase 20%
• Structure-activity Relationship 20%
• Drug Target 20%
• Drug Design 20%
• Protein Dynamics 20%
• All-atom Molecular Dynamics Simulation 20%
• Dissociation Mechanism 20%
• Molecular Dynamics Study 20%
• Selective Inhibitor 20%
• Tissue Inhibitor of metalloproteinase-1 (TIMP-1) 20%
• Substrate Specificity 20%
• Conformational Sampling 20%
• Specificity Pocket 20%
• Macrostate 20%
• Association Pathways 20%

Biochemistry, Genetics and Molecular Biology

• Dynamics 100%
• Plasmodium falciparum 100%
• Aminopeptidase 100%
• Enzyme 50%
• Active Site 50%
• Protein Dynamics 25%
• Crystal Structure 25%
• Metalloprotease Inhibitor 25%
• Enzyme Specificity 25%

Pharmacology, Toxicology and Pharmaceutical Science

• Plasmodium falciparum 100%
• Ubenimex 100%
• Aminopeptidase 100%
• Drug Development 20%
• Antimalarial Agent 20%
• Substrate Specificity 20%
• Metalloproteinase Inhibitor 20%