Computational analysis of Organobismuth compounds and their potential application

According to the above result for Molecular Properties of Organobismuth

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

methyl)dimethyl,

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

dimethyl,

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

dimethylamine, shows best properties as they have only one violation to Lipinski’s

Rule of 5.

This violation is due to molecular weight but there many known drugs that are used

these days also have this violation (Portugal,2009). For example- Actinomycin D

(Molecular weight-1255).

Drug-likeness of compounds 1-9 is tabulated in Table 4 Drug-likeness may

be defined as a complex balance of various molecular properties and structure

features which determine whether particular molecule is similar to the known

drugs. These properties, mainly hydrophobicity, electronic distribution, hydrogen

bonding characteristics, molecule size and flexibility and presence of various

pharmacophores features influence the behavior of molecule in a living organism,

including bioavailability, transport properties, affinity to proteins, reactivity,

toxicity, metabolic stability and many others. Activity of all nine compounds and

standard drugs were rigorously analyzed under four criteria of known successful

drug activity in the areas of GPCR ligand activity, ion channel modulation, kinase

inhibition activity, and nuclear receptor ligand activity. Results are shown for all

compounds in Table 4 by means of numerical assignment. Likewise all compounds

have consistent negative values in all categories and numerical values conforming

and comparable to that of standard drugs used for comparison. Therefore it is

readily seen that all the compounds are expected to have near similar activity to

standard drugs used based upon these four rigorous criteria (GPCR ligand, ion

channel modulator, (kinase inhibitor, and nuclear receptor ligand).

Docking Energy

Docking energy was calculated using Hex Dock online server.

In the fields of computational chemistry and molecular modeling, scoring functions

are fast approximate mathematical methods used to predict the strength of the non-

covalent interaction (also referred to as binding affinity) between two molecules

after they have been docked (i.e. ligand which in this study is organobismuth

compounds and protein)

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

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