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Current Medicinal Chemistry


ISSN (Print): 0929-8673
ISSN (Online): 1875-533X

Review Article

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

Author(s): Maria Kontoyianni* and Brett Lacy

Volume 25, Issue 28, 2018

Page: [3353 - 3373] Pages: 21

DOI: 10.2174/0929867325666180226104126

Price: $65


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.

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

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