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Ligand Lab Report

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Result:
(Ligand 10 )
Ligand's binding energy that was taken from Findesite were calculated using by PyrX software.
Two of ligands that were favorable binding energy were passed through filters of FAF.drug site.
The first ligand is called 2-methylnaphthalene-1,4-di ol and it has three errors as follows:
1)High risk para hydroquinone
2)Low risk phenol
3)Is not ippl
To resolve the errors,first the phenol chemical agent must be destroyed so instead of Hydrogen in hydroxyl of ring we added chlorine.
For this ligand (2-methylnaphthalen-4-yl hypochlorite) still remained "is not ippl" error.
To fix this error many process has been passed.
Another change was added chlorine on the other side of the ring.New ligand is called(…show more content…
According to studies conducted was found that the molecular weight of ligand should be increased to resolve this error.
Changes in ligand's structure continued and added more substituent.
In basic structure of the ligand, hydroxyls there were in the para position. We (have) changed it to ortho position.
By using FAF.drug server for this ligand with pyrocatechol Iuopack name two errors were found.The first error was high risk of catechol and second error was related to "is not ippl".
To resolve these errors various substituents were added including carbons,methyl and hydroxyl.New ligand was named (z)-1-(2-ethoxyphenoxy)prop-1-en-2-ol.
"Is not ippl" error continues to persist.
We continued to add different branches. In the following we used the biological nitrogen atom withmethyl and benzene ring ,is called (1z)-1-(2-ethoxyphenoxy)-3-(N-((cyclopenta-1,3-dienyl)-Nmethyl…show more content…
For this ligand (4-methylbenzene-1,2-di…….) the first and second errors has been resolved expect the third error.
To fix this error many stages has been passed.According to studies conducted was found that the molecular weight of ligand should be increased to resolve this error ( Is not ippl ).
Changes in ligand's structure continued and added more substituent.
In the primary ligand structure two methyls were stayed in meta state and the hydrogen of phenol was omitted.
This ligand by 2,4-dimethylphenol iuopac name has "Is not ippl"error so continue to add more branches. Ring with biological molecule of nitrogen and hydroxyl was added to the chain had oxygen.
This ligand named 1,4-dihydropyridin-4-ol that was checked with servers has an "Is not ippl "error.
For fix this error increasing the molecular weight continued with addition of rings.
In the next step ethyl and benzene ring were added to previous structure.This ligand (4-(1-(2,4dimethyl phenoxy)ethyl)-1-benzyl(-1,4-dihydropyridin-4-ol) has the same error so another changes were done.
Oxygen atoms were added to a previous benzene ring and checked out with servers were
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