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

• Type: Article in International Scientific Journal
• Date: 2014

Authors

Esvieta Tenorio-Borroto (Author) Other; Fabiola Rivera Ramirez (Author) Other; Alejandro Planche (Author) FCUP; Maria Natália Cordeiro (Author) FCUP; Feng Luan (Author) FCUP; Humberto Gonzalez-Diaz (Author) Other

Journal

Title: Current Drug Metabolism

Vol. 15

Pages: 414-428

ISSN: 1389-2002

Publisher: Bentham

Indexing

ISI Web of Knowledge - 22 Citations

Scopus - 24 Citations

Pubmed / Medline

Scientific classification

CORDIS: Physical sciences > Chemistry > Computational chemistry

FOS: Natural sciences > Chemical sciences

Other information

Authenticus ID: P-009-ZWD

Abstract (EN): 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 Lastly, we report unpublished results of the computational and FCA study of a new nitro-vinyl-furan compound over thymic lymphocytes T helpers (CD4+) and T cytotoxic CD8+) population.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 15