Molecular dynamics investigations of regioselectivity of anionic/aromatic substrates by a family of enzymes a case study of diclofenac binding in CYP2C isoforms

Keyphrases

• Molecular Dynamics 100%
• Regioselectivity 100%
• Aromatic Substrates 100%
• Secondary Structure 20%
• Active Sites 20%
• Binding Affinity 20%
• Structure Function 20%
• Hydrogen Bonds (H-bonds) 20%
• Molecular Mechanism 20%
• Chemical Properties 20%
• Binding Characteristics 20%
• Sequence Divergence 20%
• Pharmacokinetic Properties 20%
• Procarcinogen 20%
• Structural Features 20%
• Ligand Binding 20%
• Hydrophobic Interaction 20%
• Drug Metabolism 20%
• Sequence Identity 20%
• P450 20%
• Bridging the Gap 20%
• Catalytic Site 20%
• Binding Residues 20%
• CYP2C9 20%
• Single Product 20%
• CYP2C19 20%
• Substrate Binding Site 20%
• Shape Properties 20%
• Computational Work 20%

Biochemistry, Genetics and Molecular Biology

• Enzyme 100%
• Dynamics 100%
• Isoform 100%
• Regioselectivity 100%
• Active Site 50%
• CYP2C8 50%
• Protein Secondary Structure 25%
• Binding Site 25%
• Binding Affinity 25%
• Ligand Binding 25%
• Metabolic Pathway 25%
• Hydrogen Bond 25%
• Pharmacokinetic Properties 25%
• Structure Activity Relation 25%
• CYP2C9 25%
• CYP2C19 25%

Chemistry

• Molecular Dynamics 100%
• Regioselectivity 100%
• Structure 50%
• Primary Structure 50%
• Secondary Structure 25%
• Binding Site 25%
• Kd 25%
• Gibbs Free Energy 25%
• Hydrogen Bonding 25%
• Pharmacokinetics 25%