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Table 6 Protein-ligand binding interactions with specific conserved residues

From: A combined 3D-QSAR and docking studies for the In-silicoprediction of HIV-protease inhibitors

Res.

Spec

Compound 32

Compound 46

  

W.T

Bonds

I84V

Bonds

W.T

Bonds

I84V

Bonds

Gly

27

  

√

HC…π

  

√

O…HC

 

27'

√

CH…O (2.01Å)

√

O…HC

    
 

48

        
 

48'

√

HO…HC

      
 

49

        
 

49'

  

√

CH…O

    

Asp

25

        
 

25'

 

 OH…O (2.04Å)

√

OH…O

    
 

29

   

O…NH

√

O…NH (2.29Å)

  
 

29'

√

CO…NH (1.95Å)

 √

     
 

30

    

√

O…NH (1.75Å)

  
 

30'

√

CO…NH

      

Val

82

        
 

82'

√

CH…π

√

CH…O

√

CH…π

√

HC…CH

 

32

        
 

32'

√

CH…π

  

√

CH…HC

  

Pro

81'

√

CH…π

  

√

C-H…O

√

HC…π

Ile

50

√

CH…CH

      
 

50'

  

√

NH…π

  

√

CH…O

 

84'

     

CH…π

  
  1. Note: Distances of important interactions are shown in Ã…, however, all interactions mentioned here having distances of less than 3Ã….
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BMC Chemistry

ISSN: 2661-801X

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