title: Experimental-Theoretic Approach to Drug-Lymphocyte Interactome Networks with Flow Cytometry and Spectral Moments Perturbation Theory.
abstract: We can combine experimental techniques like Flow Cytometry Analysis (FCA) with Chemoinformatics methods to predict the complex networks of interactions between organic compounds and targets in the immune system. In this work, we determined experimentally the values of EC50 = 17.82 μg/mL and Cytotoxicity = 20.6 % for the anti-microbial / anti-parasite drug Dermofural over Balb/C CD9 lymphocytes using flow cytometry. After that, we developed a new Perturbation-theory model for Drug-Cell Target Interactome in Lymphocytes based on dispersion-polarization moments of drug structure. The models correctly classifies 34591 out of 42715 (Accuracy = 80.9%) cases of perturbations in assay endpoints of 11492 drugs (including both train and validation series). Each endpoint correspond to one out of 2616 assays, 38 molecular and cellular targets, 77 standard type measures, in four possible (human and rodents).
authors: Esvieta
authors: E
authors: Tenorio-Borroto
authors: Fabiola Rivera
authors: FR
authors: Ramírez
authors: Juan Carlos
authors: JC
authors: Vázquez Chagoyán
authors: Roberto Montes
authors: RM
authors: de Oca Jiménez
authors: Xerardo
authors: X
authors: García-Mera
authors: Department of Organic Chemistry II, University of the Basque Country (UPV/EHU), 48940, Bilbao, Spain. humberto.gonzalezdiaz@ehu.es
authors: Humberto
authors: H
authors: González-Díaz
mesh_terms: D000818:Animals; D005434:Flow Cytometry; D006801:Humans; D008214:Lymphocytes / Q000737:chemistry* / Q000187:drug effects; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D004364:Pharmaceutical Preparations