Skip to content

Commit

Permalink
rename the image
Browse files Browse the repository at this point in the history
  • Loading branch information
wee-snufkin authored Dec 18, 2023
1 parent ae0be7a commit 9822079
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion news/_posts/2023-12-18-medchem-user.md
Original file line number Diff line number Diff line change
Expand Up @@ -10,7 +10,7 @@ As a medicinal chemistry student, I undertook a semester project on natural prod

Before synthesising any new molecules, it would make sense to check if they correctly dock into the active site. As an enthusiastic user and developer of Galaxy, the idea of using GTN came straight to my mind. Even though molecular docking was beyond the scope of our project, I knew that Galaxy and GTN give such an amazing opportunity to do it in the blink of an eye that I wouldn't be myself if I hadn't tried! Therefore, by using the [tutorial on molecular docking]({% link topics/computational-chemistry/tutorials/cheminformatics/tutorial.md}), I identified the pocket, then I studied the binding of the approved drugs such as Safinamide and Zonisamide and finally I checked how our proposed molecule fits within the pocket. After that, we were ready to synthesise the derivative we came up with!

![Picture of piperine derivative docking into MAO-B pocket.]({% link news/images/Cl_derivative.jpg %} "Piperine derivative as a potential inhibitor of MAO-B")
![Picture of piperine derivative docking into MAO-B pocket.]({% link news/images/2023-12-18-medchem-user.jpg %} "Piperine derivative as a potential inhibitor of MAO-B")

This example shows how GTN and Galaxy can facilitate and accelerate the work of medicinal chemists before starting the synthesis. It is easy to follow the GTN tutorials, the results are reproducible, the datasets are stored in the history and can be easily shared with anyone on the team.

0 comments on commit 9822079

Please sign in to comment.