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%
• Dynamic Investigation 100%
• Diclofenac 100%
• Secondary Structure 20%
• Active Sites 20%
• Binding Affinity 20%
• Structure Function 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%
• Catalytic Site 20%
• Binding Residues 20%
• Single Product 20%
• CYP2C19 20%
• Substrate Binding Site 20%
• Shape Properties 20%
• Computational Work 20%
• Free Energy Calculations 20%
• Geometrical Features 20%
• Affinity Difference 20%
• Important Determinant 20%
• Hydrogen Bond (H-bond) 20%

Biochemistry, Genetics and Molecular Biology

• Enzyme 100%
• Isoform 100%
• Regioselectivity 100%
• Active Site 50%
• CYP2C8 50%
• Protein Secondary Structure 25%
• Binding Affinity 25%
• Ligand Binding 25%
• Metabolic Pathway 25%
• Hydrogen Bond 25%
• Pharmacokinetic Properties 25%
• Structure Activity Relation 25%
• CYP2C9 25%
• CYP2C19 25%
• Cytochrome P450 25%
• Molecular Mechanism 25%
• Substrate Binding Site 25%

Pharmacology, Toxicology and Pharmaceutical Science

• Enzymes 100%
• Cytochrome P450 2C 100%
• Diclofenac 100%
• CYP2C8 40%
• Binding Site 20%
• Cytochrome P450 20%
• Hydrogen Bond 20%
• CYP2C19 20%
• CYP2C9 20%
• Pharmacokinetics 20%
• Food Toxin 20%