Skip to main content

Table 1 Calculation of LGFEs of JY-1-106

From: The novel BH3 α-helix mimetic JY-1-106 induces apoptosis in a subset of cancer cells (lung cancer, colon cancer and mesothelioma) by disrupting Bcl-xL and Mcl-1 protein–protein interactions with Bak

Total LGFEs

Minimized

Langevin dynamics

Explict solvent MD

Bcl-xL

    
 

F

-10.2 (4.3)

-10.6 (4.2)

-13.8 (4.1)

 

B

-10.1 (3.9)

-10.6 (4.0)

-15.8 (2.7)

Mcl-1

     
 

F

-7.3 (2.9)

-7.2 (2.3)

-8.7 (1.5)

 

B

-7.8 (3.9)

-7.0 (2.2)

-7.5 (2.2)

Difference, Mcl-1 - Bcl-xL

 

F

2.9

3.4

5.1

 

B

2.3

3.6

8.3

Group contributions

Minimized

Langevin dynamics

Explict Solvent MD

  

Aromatic

Aliphatic

Aromatic

Aliphatic

Aromatic

Aliphatic

Bcl-xL

       
 

F

-6.8

-3.4

-5.9

-4.4

-11.3

-2.5

 

B

-7.1

-3.0

-7.2

-3.3

-12.4

-3.5

Mcl-1

       
 

F

-4.7

-2.5

-4.9

-2.2

-4.0

-4.7

 

B

-4.6

-3.1

-5.5

-1.5

-5.3

-2.2

Difference, Mcl-1 - Bcl-xL

 

F

2.1

0.9

1.0

2.2

7.3

-2.2

 

B

2.5

-0.1

1.7

1.8

7.1

1.3

  1. Total Ligand Grid Free Energies (LGFE, kcal/mol) for JY-1-106 binding to Bcl-xL and Mcl-1 based on the minimization, Langevin Dynamics and Explicit Solvent MD simulation approaches along with LGFE group contributions summed over the aromatic and aliphatic functional groups for Bcl-xL and Mcl-1.
  2. Results are presented for both forward (F) and backward (B) orientations of JY-1-106 and differences (Mcl-1 – Bcl-xL) are presented for all values. Values in paranthesis for the total LGFEs are standard errors.
Back to article page

Molecular Cancer

ISSN: 1476-4598