Background: Understanding the enantioselectivity is critical for the assessment
of environmental behavior and toxicological effect, as well as the ecological risk.
As chirality is an important consideration in green chemistry, recent studies demonstrated
that enantioselectivity of typical chiral organic pollutants, especially for chiral
pesticides, exists in most processes such as aquatic toxicity and degradation. However,
to further clarify the metabolism mechanism of enantioselectivity, especially when catalyzed
by cytochrome P450 enzymes, development of computational methods is of great
importance in this field.
Methods: In this article, we reviewed many outstanding achievements around the hot
field and prosperous direction for the development of chiral compounds in computational
analysis. A promising combination of theoretical methods, named hybrid quantum mechanical–
molecular mechanics (QM/MM), will potentially make a significant contribution to metabolism mechanism
of enantioselectivity by P450s.
Results: The main body was divided into two parts, we first clarified the enantioselectivity of chiral pollutants
and environmental safety with twenty-two studies, and the remaining (twenty-one) were about cytochromes
P450-mediated metabolism of typical chiral compounds. Furthermore, we enumerated a series of
theoretical method for cytochromes P450-mediated metabolism with sixteen essays. This review illustrates
the importance of the enantioselective in environmental safety, and then discussed the enantioselectivity of
interactions mechanism with cytochromes P450 metabolic. Finally theoretical calculations became available
and enabled various hypotheses to be tested and new solutions to be offered, especially for QM/MM
Conclusion: The review emphasized importance of the enantioselectivity of typical chiral organic pollutants
exists in many biological processes (such as toxicity and environmental degradation), and discusses the
development of computational methods to clarify the mechanism of enantioselectivie metabolism of chiral
pollutants which catalyzed by cytochrome P450 enzymes.