Investigation Binding Patterns of Human Carboxylesterase I (hCES I) with Broad Substrates by MD Simulations

Title:Investigation Binding Patterns of Human Carboxylesterase I (hCES I) with Broad Substrates by MD Simulations

Volume: 13 Issue: 10

Author(s): Huiying Chu, Hanyi Min, Mingbo Zhang, Hujun Shen and Guohui Li

Affiliation:

Keywords: hCES1, binding pattern, molecular simulations.

Abstract: Human carboxylesterase I (hCES 1) plays an important role in the metabolism and activation of prodrugs, such as, the hydrolysis of a variety of drugs of prodrugs featuring an ester, amide or carbamate function. The bindings of the substrates of different lengths and cocaine to hCES1 at two different binding sites, catalytic site and Z-site, were studies through MD simulations. For each case, the correlation analysis has been performed to explore the binding patterns of a broad range of substrates binding to the hCES1.

Cite this article as:

Chu Huiying, Min Hanyi, Zhang Mingbo, Shen Hujun and Li Guohui, Investigation Binding Patterns of Human Carboxylesterase I (hCES I) with Broad Substrates by MD Simulations, Current Topics in Medicinal Chemistry 2013; 13 (10) . https://dx.doi.org/10.2174/15680266113139990009