Quantitative Structure-Wavelength Relationship Modeling of Porphin -Derivative Photosensitizers

Title: Quantitative Structure-Wavelength Relationship Modeling of Porphin -Derivative Photosensitizers

Volume: 14 Issue: 7

Author(s): Ping Han, Feng Luan, Yuan Gao, Jinjun Wang and Huitao Liu

Affiliation:

Keywords: Absorption wavelength, heuristic method, photosensitizers, porphin derivatives, quantitative structure-property relationship

Abstract: A linear quantitative structure-visible light absorption wavelength (λ) relationship model for one hundred and forty-two photosensitizers was proposed using heuristic method and multiple linear regression analysis. The statistical parameters of the model were R2 = 0.916; F = 372.16; and RMSE = 5.0873. A fivefold cross-validation algorithm was applied, and the results indicated that the model has a satisfactory statistical stability and validity. The proposed model was evaluated for predictive ability with an external validation set, and the statistical parameters obtained were R2 EXT = 0.908; Q2 EXT = 0.897; F = 118.14; and RMSEEXT = 5.6338 for the external test set. The results obtained demonstrated that the simple linear quantitative structure-wavelength relationship model was robust and satisfactory. It could be a feasible and effective tool for predicting λ of photosensitizers, which is an important parameter for their effect on photodynamic therapy for cancer, and could be a potential way for instructing synthesis of this kind of new photosensitizers.

Cite this article as:

Han Ping, Luan Feng, Gao Yuan, Wang Jinjun and Liu Huitao, Quantitative Structure-Wavelength Relationship Modeling of Porphin -Derivative Photosensitizers, Combinatorial Chemistry & High Throughput Screening 2011; 14 (7) . https://dx.doi.org/10.2174/138620711796367256