Lal et al.

Table 5. Docking Energy of Ligands

S.No.

Compound

Docking Energy

1.

C ₃₆ H ₁₀ BiCl F N 2 O

2 15

6

-9.73380e+01

2.

C ₃₄ H ₆ BiBr F N 2 O

2 15

4

-8.923914e+01

3.

C ₃₈ H ₁₄ BiBr F N 2 O

2 15

6

-1.023187e+02

4.

C ₂₁ H ₅ BiClF 10 NO

-8.654765e+01

5.

C ₂₀ H ₃ BiBrF 10 NO 2

-8.810764e+01

6.

C ₂₂ H ₇ BiBrF 10 NO 3

-8.853886e+01

7.

C ₂₇ H ₃₆ BiN 3

-9.179234e+01

8.

C ₂₇ H ₃₆ BiN 3

-9.179234e+01

9.

C ₂₇ H ₃₆ BiN 3

-9.306476e+01

On calculating docking energy as tabulated above it was observed that docking

energy for 5-chloro-1-[(5-chloro-6-methoxy-2,3-dioxo-2,3-dihydro-1H-indol-1-

yl)

tris(pentafluorophenyl)bismuthanyl]-6-methoxy-2,3-dihydro-1H-indole-2,3-

dione,

({2-[bis({2-[(dimethylamino)methyl]phenyl})bismuthanyl]phenyl}methyl)

dimethylamine,

({3-[bis({3-[(dimethylamino)methyl]phenyl})bismuthanyl]phenyl}methyl)

dimethylamine and

({4-[bis({4-[(dimethylamino)methyl]phenyl})bismuthanyl]phenyl}methyl)

dimethylamine

has the least docking energy. As lesser the docking energy means more Binding

affinity and hence better association between ligand and the target protein.

Conclusion

Out of these 3 the compound C27H36BiN3 ({2-[bis({2-[(dimethylamino)

methyl]phenyl}) bismuthanyl]phenyl}methyl)dimethyl shows best drug-likeness

(molecular property bioactivity score) and Docking energy as it shows best

compatibility with the Lipinski’s rule of five and has the most near values a drug

should have as suggested by Lipinski rule. Hence according to the present study

it can be suggested that the study of this organobismuth compound C27H36BiN3

({2-[bis({2-[(dimethylamino)methyl]phenyl})bismuthanyl]phenyl}methyl)

dimethyl can be the first step in the development of novel agent which can act as

act as an anti-tumor drug. Further investigations will be necessary to clarify not

only the effects of this drug on tumor-associated angionegesis / vasculogenesis

and tumor cell survival but also the procedure for controlling its own effects.

162

International Journal of Bioinformatics and Biological Sciences : v.2 n.3&4. Dec. 2014