title: QSPR and flow cytometry analysis (QSPR-FCA): review and new findings on parallel study of multiple interactions of chemical compounds with immune cellular and molecular targets.
abstract: 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 Lastly, we report unpublished results of the computational and FCA study of a new nitro-vinyl-furan compound over thymic lymphocytes T helpers (CD4+) and T cytotoxic (CD8+) population.
authors.forename: Esvieta
authors.initials: E
authors.lastname: Tenorio-Borroto
authors.forename: Fabiola Rivera
authors.initials: FR
authors.lastname: Ramirez
authors.forename: Alejandro
authors.initials: A
authors.lastname: Speck-Planche
authors.forename: M Natalia D S
authors.initials: MN
authors.lastname: Cordeiro
authors.forename: Feng
authors.initials: F
authors.lastname: Luan
authors.affiliation: Universidad Tecnologica del Valle de Toluca, 52050, Santa Maria Atarasquillo, Lerma, Mexico; or Department of Organic Chemistry II, University of the Basque Country (UPV/EHU), 48940, Bilbao, Spain. humberto.gonzalezdiaz@ehu.es.
authors.forename: Humberto
authors.initials: H
authors.lastname: Gonzalez-Diaz
mesh_terms: D000818:Animals; D016208:Databases, Factual; D064420:Drug-Related Side Effects and Adverse Reactions; D005434:Flow Cytometry; D005663:Furans / Q000633:toxicity; D006801:Humans; D007107:Immune System / Q000187:drug effects*; D008954:Models, Biological; D021281:Quantitative Structure-Activity Relationship
chemical_list: D005663:Furans; C106444:1-(5-bromofur-2-il)-2-bromo-2-nitroethene