Background: Due to increase in antibiotic-resistance among pathogens, there is a need for
potent and safe drugs. An alternative to antibiotics is lipopeptides which are produced as a secondary
metabolite by many microorganisms. They exhibit broad-spectrum activities against pathogens along
with anticancer properties. Among various lipopeptides produced by microorganisms, daptomycin,
surfactin, and polymyxin have gained popularity as medicines but their mechanism of action is not described
properly. In silico drug design of these lipopeptides becomes a challenge due to their complex
structures. In order to initiate a physiological response, specific agonists (ligands) of their receptor
(lipopeptide) must be identified.
Objective: The objective of this study was molecular docking of three lipopeptides, daptomycin, surfactin
and polymyxin, with their ligands as a means of drug design.
Method: Schrödinger software was used for molecular docking of lipopeptides with their corresponding
ligands whereas the ligand search was done using RCSB. Once the ligands were identified, they
were docked with their corresponding lipopeptide. Docking score and glide energy were used as the
parameters to test docking.
Results: All four of the identified ligands were found to dock with daptomycin, whereas for both surfactin
and polymyxin one out of two ligands docked with the lipopeptides.
Conclusion: The knowledge of the docking sites and docking characteristics of the lipopeptide 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.