Toward Computational Understanding of Molecular Recognition in the Human Metabolizing Cytochrome P450s

Title:Toward Computational Understanding of Molecular Recognition in the Human Metabolizing Cytochrome P450s

Volume: 25 Issue: 28

Author(s): Maria Kontoyianni*Brett Lacy

Affiliation:

• Department of Pharmaceutical Sciences, Southern Illinois University Edwardsville, Edwardsville, Illinois 62026,United States

Keywords: Cytochrome P450, drug metabolism, docking, 3D-QSAR, molecular dynamics, crystal structures, sites of metabolism.

Abstract: Cytochrome P450s are enzymes capable of metabolizing a wide variety of drugs. Their significant impact in drug discovery has led to extensive research, computationally and experimentally, in order to explore how a chemical entity responds to metabolizing enzymes. We present an overview of ligand-based and structure-based methodologies, along with pertinent information on the structures, biology, and relevance of these enzymes.

Cite this article as:

Kontoyianni Maria*, Lacy Brett, Toward Computational Understanding of Molecular Recognition in the Human Metabolizing Cytochrome P450s, Current Medicinal Chemistry 2018; 25 (28) . https://dx.doi.org/10.2174/0929867325666180226104126