A method for predicting the interaction affinity of biomarker p53 with organophosphate flame retardants

An organic phosphate and biomarker technology, which is applied in special data processing applications, instruments, electrical digital data processing, etc., can solve problems such as inability to meet environmental supervision, and achieve easy understanding and practical application, good goodness of fit, The effect of strong transparency

Active Publication Date: 2017-01-11
YANTAI INST OF COASTAL ZONE RES CHINESE ACAD OF SCI
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

But relying entirely on experimental testing to obtain full data on chemicals has enormous financial pressure
At the same time, the number of newly synthesized organic chemicals used in daily use is increasing rapidly. Experimental testing of these chemicals one by one cannot meet the needs of environmental supervision. It is urgent to develop low-cost and rapid chemical assessment methods

Method used

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  • A method for predicting the interaction affinity of biomarker p53 with organophosphate flame retardants
  • A method for predicting the interaction affinity of biomarker p53 with organophosphate flame retardants
  • A method for predicting the interaction affinity of biomarker p53 with organophosphate flame retardants

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0077] Given compound trichloroethyl phosphate (TCEP): Calculated by Williams graph method, its leverage value is 0.2965-3, indicating that this compound is in QSAR model application domain. Based on the mechanism of action, three descriptors (X) in the model are calculated according to the method described in the invention 5A 、MATS 7v 、Mor 17m ) values, respectively 0.121, 0.047, -0.395.

[0078] TCEP-p53 interaction affinity logK D The measured value of is: -5.55. The prediction steps based on the QSAR model are as follows:

[0079] logK D =-4.76+0.567×(0.121)+0.715×(0.047)+1.67×(-0.395)=-5.24. The predicted values ​​are in good agreement with the measured values.

Embodiment 2

[0081] Given compound tris(1-chloro-2-propyl) phosphate (TCCP): Calculated by Williams graph method, its leverage value is 0.503-3, indicating that the compound is in the application domain of the QSAR model. Based on the mechanism of action, three descriptors (X) in the model are calculated according to the method described in the invention 5A 、MATS 7v 、Mor 17m ) values, respectively 0.089, -0.303, -0.061.

[0082] TCEP-p53 interaction affinity logK D The measured value of is: -5.02. The prediction steps based on the QSAR model are as follows:

[0083] logK D =-4.76+0.567×(0.089)+0.715×(-0.303)+1.67×(-0.061)=-4.99. The predicted values ​​are in good agreement with the measured values.

Embodiment 3

[0085] The given compound triphenyl phosphate (TPP): Calculated using the Williams graph method, its leverage value is 0.4375A 、MATS 7v 、Mor 17m ) values, respectively 0.084, -0.081, 0.277.

[0086] TCEP-p53 interaction affinity logK D The measured value of is: -4.15. The prediction steps based on the QSAR model are as follows:

[0087] logK D =-4.76+0.567×(0.084)+0.715×(-0.081)+1.67×(0.277)=-4.38. The predicted values ​​are in good agreement with the measured values.

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Abstract

The invention relates to a method for predicting affinity of the interaction between a biomarker p53 and an organic phosphate fire retardant. The method includes the following steps of establishing a quantitative structure-activity relationship QSAR model of the affinity KD and training set compound molecule descriptors through a partial least square method so as to obtain an affinity KD value, and predicting the affinity according to the affinity KD value. By the adoption of the method, interaction between the organic phosphate fire retardant and the biomarker p53 which are of different structures can be predicted, the method is low in cost and easy, convenient and rapid to achieve, and a large amount of labor, a large number of expenses and a large amount of time which are needed by experimental tests can be saved; the prediction result obtained through the method can provide the important data support for organic chemical ecological risk assessment and management, and the method has important theoretical and practical significance.

Description

technical field [0001] The invention relates to a method for predicting the interaction affinity between a biomarker p53 and an organic phosphate flame retardant, and belongs to the field of testing strategies for ecological risk assessment. Background technique [0002] With the enhancement of people's awareness of fire prevention, the demand for flame retardants has risen sharply. Organophosphate flame retardants (OPFRs) are a class of commonly used phosphorus-based flame retardants, which are widely used in building materials, textiles, chemicals, and electronics industries. As brominated flame retardants are gradually banned worldwide, the production and use of OPFRs flame retardants as their main substitutes have increased significantly. Because they are additive flame retardants, OPFRs released into the environment will inevitably produce a series of ecological risks, and the environmental problems caused by them are gradually attracting the attention of researchers. ...

Claims

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G06F19/18
Inventor 李斐曹璐璐吴惠丰赵建民
Owner YANTAI INST OF COASTAL ZONE RES CHINESE ACAD OF SCI
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