Skip to main content
padlock icon - secure page this page is secure

A Pharmacophore Model Specific to Active Site of CYP1A2 with a Novel Molecular Modeling Explorer and CoMFA

Buy Article:

$68.00 + tax (Refund Policy)

Comparative molecular field analysis (CoMFA) is a widely used 3D-QSAR method by which we can investigate the potential relation between biological activity of compounds and their structural features. In this study, a new application of this approach is presented by combining the molecular modeling with a new developed pharmacophore model specific to CYP1A2 active site. During constructing the model, we used the molecular dynamics simulation and molecular docking method to select the sensible binding conformations for 17 CYP1A2 substrates based on the experimental data. Subsequently, the results obtained via the alignment of binding conformations of substrates were projected onto the active- site residues, upon which a simple blueprint of active site was produced. It was validated by the experimental and computational results that the model did exhibit the high degree of rationality and provide useful insights into the substrate binding. It is anticipated that our approach can be extended to investigate the protein-ligand interactions for many other enzyme-catalyzed systems as well.





No References
No Citations
No Supplementary Data
No Article Media
No Metrics

Keywords: 3D-QSAR; CYP1A2; CoMFA; MD simulation; enzyme; molecular docking; monooxygenase; pharmocophore model; substrate binding

Document Type: Research Article

Affiliations: Shanghai Jiao Tong University, Shanghai, P. R. 200240, China.

Publication date: March 1, 2012

More about this publication?
  • Access Key
  • Free content
  • Partial Free content
  • New content
  • Open access content
  • Partial Open access content
  • Subscribed content
  • Partial Subscribed content
  • Free trial content
Cookie Policy
X
Cookie Policy
Ingenta Connect website makes use of cookies so as to keep track of data that you have filled in. I am Happy with this Find out more