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In Silico Discovery of Novel Ligands for Antimicrobial Lipopeptides for Computer-Aided Drug Design

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Abstract

The increase in antibiotic-resistant strains of pathogens has created havoc worldwide. These antibiotic-resistant pathogens require potent drugs for their inhibition. Lipopeptides, which are produced as secondary metabolites by many microorganisms, have the ability to act as potent safe drugs. Lipopeptides are amphiphilic molecules containing a lipid chain bound to the peptide. They exhibit broad-spectrum activities against both bacteria and fungi. Other than their antimicrobial properties, they have displayed anti-cancer properties as well, but their mechanism of action is not understood. In silico drug design uses computer simulation to discover and develop new drugs. This technique reduces the need of expensive and tedious lab work and clinical trials, but this method becomes a challenge due to complex structures of lipopeptides. Specific agonists (ligands) must be identified to initiate a physiological response when combined with a receptor (lipopeptide). In silico drug design and homology modeling talks about the interaction between ligands and the binding sites. This review summarizes the mechanism of selected lipopeptides, their respective ligands, and in silico drug design.

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Acknowledgements

We are thankful to National Institute of Technology Raipur and Chhattisgarh Council of Science and Technology (CCOST) (Project number 2487/CCOST/MRP/2016, Raipur dated 25.01.2016), India for providing the necessary facilities to prepare the manuscript and permission to publish it.

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  1. Department of Biotechnology, National Institute of Technology Raipur, Raipur, 492010, India

    Satya Eswari Jujjavarapu & Swasti Dhagat

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Jujjavarapu, S.E., Dhagat, S. In Silico Discovery of Novel Ligands for Antimicrobial Lipopeptides for Computer-Aided Drug Design. Probiotics & Antimicro. Prot. 10, 129–141 (2018). https://doi.org/10.1007/s12602-017-9356-9

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