Publication: Modeling the LPS neutralization activity of anti-endotoxins
Issued Date
2009
Resource Type
Language
eng
ISSN
1420-3049
Rights
Mahidol University
Bibliographic Citation
Molecules. Vol.14, No.5 (2009), 1869-1888
Suggested Citation
Chadinee Thippakorn, Thummaruk Suksrichavalit, Chanin Nantasenamat, Tanawut Tantimongcolwat, Chartchalerm Isarankura-Na-Ayudhya, Thanakorn Naenna, Virapong Prachayasittikul Modeling the LPS neutralization activity of anti-endotoxins. Molecules. Vol.14, No.5 (2009), 1869-1888. Retrieved from: https://repository.li.mahidol.ac.th/handle/20.500.14594/2107
Research Projects
Organizational Units
Authors
Journal Issue
Thesis
Title
Modeling the LPS neutralization activity of anti-endotoxins
Abstract
Bacterial lipopolysaccharides (LPS), also known as endotoxins, are major
structural components of the outer membrane of Gram-negative bacteria that serve as a
barrier and protective shield between them and their surrounding environment. LPS is
considered to be a major virulence factor as it strongly stimulates the secretion of proinflammatory
cytokines which mediate the host immune response and culminating in
septic shock. Quantitative structure-activity relationship studies of the LPS neutralization
activities of anti-endotoxins were performed using charge and quantum chemical
descriptors. Artificial neural network implementing the back-propagation algorithm was
selected for the multivariate analysis. The predicted activities from leave-one-out crossvalidation
were well correlated with the experimental values as observed from the
correlation coefficient and root mean square error of 0.930 and 0.162, respectively.
Similarly, the external testing set also yielded good predictivity with correlation coefficient
and root mean square error of 0.983 and 0.130. The model holds great potential for the
rational design of novel and robust compounds with enhanced neutralization activity.