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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Sadeghi Googheri, Mohammad Sadegh Housaindokht, Mohammad Reza Sabzyan, Hassan |
| Description | Author Affiliation: Sadeghi Googheri MS ( Biophysical Chemistry Laboratory, Department of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Mashhad, Iran. Electronic address: sadeghi.mohammadsadegh@gmail.com.); Housaindokht MR ( Biophysical Chemistry Laboratory, Department of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Mashhad, Iran); Sabzyan H ( Department of Chemistry, University of Isfahan, Isfahan, Iran.) |
| Abstract | The deacylation step of acylated Candida Antarctica lipase B, which was acylated with methylcaprylate (MEC) and acetylcholine (ACh), has been studied by using density functional theory method. Free energies of the entire reaction were calculated for enzyme deacylation by water and hydrogen peroxide that represented hydrolysis and perhydrolysis reactions, respectively. The calculations displayed that a stepwise mechanism there was with the enzyme-product complex being a deep minimum on the free energy surfaces of both of two reactions. The tetrahedral intermediate formation was the rate-determining step of all reactions, which needed 8.1 to 10.5kcalmol(-1) for activation in different reactions. In the second stage of the reaction, fewer free energy barriers, between 4.7 and 5.9kcalmol(-1), were identified to enable the proton transfer from His224 to Ser105 and the breakdown of the tetrahedral intermediate. These calculated activation free energies approved theoretical possibility of both of two reactions for two substrates. Finally, an applied tool examined the interactions role in the stability and energy levels of different chemical species. |
| File Format | HTM / HTML |
| ISSN | 10933263 |
| Volume Number | 57 |
| e-ISSN | 18734243 |
| Journal | Journal of Molecular Graphics and Modelling |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2015-04-01 |
| Publisher Place | United States |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Discipline Molecular Biology Fungal Proteins Chemistry Metabolism Lipase Models, Molecular Acylation Hydrogen Peroxide Hydrolysis Structure-activity Relationship Thermodynamics Water Journal Article Research Support, Non-u.s. Gov't |
| Content Type | Text |
| Resource Type | Article |
| Subject | Computer Graphics and Computer-Aided Design Spectroscopy Materials Chemistry Physical and Theoretical Chemistry |
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