Background: Lipopeptide synthetases play an important role in the production
of lipopeptides. Lipopeptides are molecules made up of peptides and fatty acid moieties
and have shown to have a broad range of antimicrobial activity. As infectious diseases
have caused severe health problems mainly resulting from the development of antibiotic
resistant strains of disease causing microorganisms there is a need of alternatives to antibiotics.
The lipopeptide synthetase of the corresponding lipopeptides can be used as template
to design these as drugs using computational techniques.
Objective: The objective of this study was homology modeling and molecular docking
of two lipopeptide synthetases, bacillomycin D synthetase and iturin A synthetase,
with their ligands as a means of drug design.
Method: Schrödinger software was used for homology modeling and molecular docking.
Results: After the identification of ligands, molecular docking of these ligands with
the lipopeptide (bacillomycin and iturin) synthetases was performed. The docking
was tested on the parameters of docking score and glide energy. 5 out of 21 ligands
were found to dock with bacillomycin D synthetase whereas 8 out of 20 ligands
docked with the iturin A synthetase.
Conclusion: The knowledge of the docking sites and docking characteristics of the
lipopeptide synthetases mentioned in the paper with the ligands can provide advantages of
high speed and reliability, reduced costs on chemicals and experiments and the ethical issues
concerned with the use of animal models for screening of drug toxicity.