User:Mary Mendoza/Notebook/CHEM572 Exp. Biological Chemistry II/2013/01/30

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(Molecular Fingerprinting and Docking of Compounds to the ADA active site)
(Molecular Fingerprinting and Docking of Compounds to the ADA active site)
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* After closing the previous aspirin project, open the zinc database.
* After closing the previous aspirin project, open the zinc database.
-
* Import the aspirin.fp molecule and allow duplicate mappings.
+
* Imported the aspirin.fp molecule and allow duplicate mappings.
* Go to the Applications > similar/distance screen > select aspirin.
* Go to the Applications > similar/distance screen > select aspirin.
*** Tanimoto similarity
*** Tanimoto similarity
-
* Select the fingerprint column and choose the fingerprint (aspirin)
+
* Selected the fingerprint column and choose the fingerprint (aspirin)
-
* Screen the molecules and then incorporate ~ 15,001
+
* Screened the molecules and then incorporate ~ 15,001
-
* Click the fingerprint screen column and sort in descending order to show molecules closest to aspirin.
+
* Clicked the fingerprint screen column and sort in descending order to show molecules closest to aspirin.
-
* On the panel, select the  
+
* On the panel, select rows 1-15,001
 +
* Saved the selection by exporting the project as aspirin_15001.mae along with its properties and click OK.
 +
* Closed Canvas
 +
 
 +
 
 +
E. Docking
 +
 
 +
* Opened the protein databank (PDB) website, www.rcsb.org, and acquired two ADA Bovine structures. The two following structures were chosen by desirable resolutions:
 +
 
 +
****1KRM
 +
****2Z7G
 +
 
 +
*

Revision as of 13:11, 6 February 2013

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Molecular Fingerprinting and Docking of Compounds to the ADA active site

A. Opening Maestro

  • From the assigned computer, a new terminal was created from either of the following steps:

1. Finder > Services > New terminal at folder

-or-

2. press the provided shortcut key F5

  • Then enter $maestro to open the suite.
  • Draw the molecule on the workspace area. Modifications can be made through the Edit panel > build > fragments > atom properties. Sponge the drawn molecule for clarity.
  • To save the molecule, create this entry on the project table -or- from the workspace option > project entry > name and create the project and then save.
  • The next step is to put the molecule under energy minimization to find a stable energetically conformation.


B. Energy Minimization

  • To initiate energy minimization, go to the Applications option > Impact > Minimization.
  • Minimization analyzes the molecule using Classical Physics.
  • A dialog box appears with the force field set on OPLS 2005.
  • Then click the Minimization tab. On the maximum cycles, this was changed to 10,000. The other standard parameters such as gradient criterion (0.01) and energy change criterion (1e-07) were kept. The pH was changed to the desired pH level of 7.4.
  • Knowing there are amino acids present, by changing the pH of the parameters, the structure must also be converted to its alkoxide form at pH 7.4. As a result, through atom types O3 was changed to OM.
  • After all the parameters were set for minimization, the host zorro was chosen and the minimization was started.
  • Double-click the finished minimization on the monitor jobs (from applications option), then label the partial charges of the molecule.
  • Save the project entry.


C. Calculation of Fingerprint

  • Opened Canvas from the Finder by typing $Canvas
  • Created a new project and named it as Aspirin_fingerprint.
  • Imported the energy minimized aspirin saved earlier from maestro.
  • Under applications option, click binary fingerprints > molprint2D
  • Click on the imported molecule and incorporate.
  • Export the molecule by saving it with an extension of .fp
  • A dialog box will appear, choose remove all properties and click ok.
  • Close the project.


D. Screen Fingerprint

  • After closing the previous aspirin project, open the zinc database.
  • Imported the aspirin.fp molecule and allow duplicate mappings.
  • Go to the Applications > similar/distance screen > select aspirin.
      • Tanimoto similarity
  • Selected the fingerprint column and choose the fingerprint (aspirin)
  • Screened the molecules and then incorporate ~ 15,001
  • Clicked the fingerprint screen column and sort in descending order to show molecules closest to aspirin.
  • On the panel, select rows 1-15,001
  • Saved the selection by exporting the project as aspirin_15001.mae along with its properties and click OK.
  • Closed Canvas


E. Docking

  • Opened the protein databank (PDB) website, www.rcsb.org, and acquired two ADA Bovine structures. The two following structures were chosen by desirable resolutions:
        • 1KRM
        • 2Z7G




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