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Molecular Modeling of Two CYP2C19 SNPs and Its Implications for Personalized Drug Design

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CYP2C19 is an important member of the cytochrome P-450 enzyme superfamily and plays a significant role in the drug metabolism. In order to gain insights for developing personalized drugs, the structure-activity relationships of two SNPs, W120R and I331V, with the ligands of CEC, Fluvoxamine, Lescol and Ticlopidine were investigated through the structure-activity relationship approach. By means of a series of docking studies, the binding pockets of the two SNPs for the four compounds are explicitly defined that will be very useful for conducting mutagenesis studies, providing insights into personalization of drug treatments and stimulating novel strategies for finding desired personalized drugs.

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Keywords: CEC; CYP2C19; Cytochrome P-450; Fluvoxamine; Lescol; Personalized drug design; Structure-activity relationship; Ticlopidine

Document Type: Research Article

Publication date: 2008-01-01

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  • Protein & Peptide Letters publishes short papers in all important aspects of protein and peptide research, including structural studies, recombinant expression, function, synthesis, enzymology, immunology, molecular modeling, drug design etc. Manuscripts must have a significant element of novelty, timeliness and urgency that merit rapid publication. Reports of crystallisation, and preliminary structure determinations of biologically important proteins are acceptable. Purely theoretical papers are also acceptable provided they provide new insight into the principles of protein/peptide structure and function.
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