Publication: Modeling the LPS neutralization activity of anti-endotoxins
Issued Date
2009-05-01
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ISSN
14203049
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2-s2.0-67249130797
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Mahidol University
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SCOPUS
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. doi:10.3390/molecules14051869 Retrieved from: https://repository.li.mahidol.ac.th/handle/20.500.14594/27422
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Title
Modeling the LPS neutralization activity of anti-endotoxins
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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.