Application of 3D-QSAR for identification of descriptors defining bioactivity of antimicrobial peptides

Jayendra B. Bhonsle, Divakaramenon Venugopal, Donald P. Huddler, Alan J. Magill, Rickey P. Hicks

Research output: Contribution to journalArticlepeer-review

54 Scopus citations


In our laboratory, a series of antimicrobial peptides have been developed, where the resulting 3D-physicochemical properties are controlled by the placement of amino acids with well-defined properties (hydrophobicity, charge density, electrostatic potential, and so on) at specific locations along the peptide backbone. These peptides exhibited different in vitro activity against Staphylococcus aureus (SA) and Mycobacterium ranae (MR) bacteria. We hypothesized that the differences in the biological activity is a direct manifestation of different physicochemical interactions that occur between the peptides and the cell membranes of the bacteria. 3D-QSAR analysis has shown that, within this series, specific physicochemical properties are responsible for antibacterial activity and selectivity. There are five physicochemical properties specific to the SA QSAR model, while five properties are specific to the MR QSAR model. These results support the hypothesis that, for any particular AMP, organism selectivity and potency are controlled by the chemical composition of the target cell membrane.

Original languageEnglish (US)
Pages (from-to)6545-6553
Number of pages9
JournalJournal of Medicinal Chemistry
Issue number26
StatePublished - Dec 27 2007

ASJC Scopus subject areas

  • Molecular Medicine
  • Drug Discovery


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