Pipeline of Mass-Spectrometry Data Processing for Diagnostic Molecular Marker Panel Obtaining Using the Example of Search Markers of Breast Cancer Metastasis
1Skolkovo Institute of Science and Technology, bld. 1 30 Bolshoy Boulevard,
Moscow, 121205, Russia; *e-mail: firstname.lastname@example.org.
2V.L. Talrose Institute for Energy Problems of Chemical Physics, N.N. Semenov Federal Center of Chemical Physic, Russian Academy of Sciences, bld. 2 38 Leninsky avenue, Moscow, 119334 Russia
3Academician V.I. Kulakov National Medical Research Center for Obstetrics, Gynecology and Perinatology, 4 bld. 2 Oparina str., Moscow, 117513 Russia
Keywords:mass-spectrometry; data processing; biological markers
29 conjugates of methylene blue and four chemical structures, including derivatives of carbazole, tetrahydrocarbazole, substituted indoles and γ-carboline, combined with a 1-oxopropylene spacer have been studied as channel blockers of the NMDA receptor (binding site of MK-801) by using four QSAR methods (multiple linear regression, random forest, support vector machine, Gaussian process) and molecular docking. QSAR models have satisfactory characteristics. The analysis of regression models at the statistical level revealed an important role of the hydrogen bond in the complex formation. This was also confirmed by the study of modeled by docking complexes. It was found that the increase in the inhibitory activity of the part of compounds could be attributed to appearance of additional H bonds between the ligands and the receptor.
Figure 3. Boxplot of lipids – markers of regional metastasis in breast tumor tissue. Green boxes illustrated relative levels of lipids in case of absence metastasis, red boxes – in cases of available of metastasis.
Figure 4. Boxplot of lipids – markers of regional metastasis in breast health tissue in case of breast cancer. Green boxes illustrated relative levels of lipids in case of absence metastasis, red boxes – in cases of available of metastasis.
Table 1. Lipids-markers coefficients β in logistic regression in case of tumor tissue, their confidence interval (CI β), Wald criterion and probability different from zero.
Table 2. . Lipids-markers coefficients β in logistic regression in case of health tissue, their confidence interval (CI β), Wald criterion and probability different from zero.
This work was performed within the framework of the Megagrant of Ministry of Science and Higher Education of the Russian Federation (Agreement with Skolkovo Institute of Science and Technology, № 075-10-2019-083, December 11, 2019)
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