The immune system helps to halt the infections caused by pathogenic microbial and parasitic agents. The ChEMBL database
lists very large datasets of cytotoxicity of organic compounds but notably, a large number of compounds have unknown effects over molecular
and cellular targets in the immune system. Flow Cytometry Analysis (FCA) is a very important technique to determine the effect
of organic compounds over these molecular and cellular targets in the immune system. In addition, multi-target Quantitative Structure-
Property Relationship (mt-QSPR) models can predict drug-target interactions, networks. The objectives of this paper are the following.
Firstly, we carried out a review of general aspects and some examples of applications of FCA to study the effect of drugs over different
cellular targets. However, we focused more on methods, materials, and experimental results obtained in previous works reported by our
group in the study of the drug Dermofural. We also reviewed different mt-QSPR models useful to predict the immunotoxicity and/or the
effects of drugs over immune system targets including immune cell lineages or proteins. Secondly, we included new results not published
before. Initially, we used ChEMBL data to train and validate a new model but with emphasis in the effect of drugs over lymphocytes.
Lastly, we report unpublished results of the computational and FCA study of a new nitro-vinyl-furan compound over thymic lymphocytes
T helpers (CD4+) and T cytotoxic (CD8+) population.
Keywords: ChEMBL, drug immunotoxicity, flow cytometry, CD19 lymphocytes, spectral moments, perturbation theory, markov chains,
Rights & PermissionsPrintExport