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QSAR model of the quorum-quenching N-acyl-homoserine lactone lactonase activity
Journal of Biological Systems (2008)
  • Chanin Nantasenamat
  • Theeraphon Piacham
  • Tanawut Tantimongcolwat
  • Thanakorn Naenna
  • Chartchalerm Isarankura-Na-Ayudhya
  • Virapong Prachayasittikul
Abstract

A quantitative structure-activity relationship (QSAR) study was performed to model the lactonolysis activity of N-acyl-homoserine lactone lactonase. A data set comprising of 20 homoserine lactones and related compounds was taken from the work of Wang et al. Quantum chemical descriptors were calculated using the semiempirical AM1 method. Partial least squares regression was utilized to construct a predictive model. This computational approach reliably reproduced the lactonolysis activity with high accuracy as illustrated by the correlation coefficient in excess of 0.9. It is demonstrated that the combined use of quantum chemical descriptors with partial least squares regression are suitable for modeling the AHL lactonolysis activity.

Keywords
  • N-acyl-homoserine lactone,
  • PLS,
  • QSAR,
  • Quorum quenching,
  • Quorum sensing
Publication Date
2008
Citation Information
Chanin Nantasenamat, Theeraphon Piacham, Tanawut Tantimongcolwat, Thanakorn Naenna, et al.. "QSAR model of the quorum-quenching N-acyl-homoserine lactone lactonase activity" Journal of Biological Systems Vol. 16 (2008)
Available at: http://works.bepress.com/chanin/12/