Esvieta Tenorio-Borroto, Fabiola Rivera Ramírez, Juan Carlos Vazquez Chagoyan, Roberto Montes de Oca Jimenez, Xerardo Garcia-Mera and Humberto Gonzalez-Diaz Pages 5114 - 5119 ( 6 )
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).
Electronic charge, Atomic Polarizability, Dipole Moment, Spectral moments, Perturbation theory, Complex networks, ChEMBL, Drug immunotoxicity, Flow cytometry, CD19 Lymphocytes.
Center for Research and Advanced Studies in Animal Health, Faculty of Veterinary Medicines and Animal Husbandry, Autonomous University of Mexico State (UAEM), Toluca, 50200, Estado de México,, Universidad Tecnológica del Valle de Toluca 52050 Santa maria de Atarrasquillo Lerma ,, Center for Research and Advanced Studies in Animal Health, Faculty of Veterinary Medicines and Animal Husbandry, Autonomous University of Mexico State (UAEM), Toluca, 50200, Estado de México,, Center for Research and Advanced Studies in Animal Health, Faculty of Veterinary Medicines and Animal Husbandry, Autonomous University of Mexico State (UAEM), Toluca, 50200, Estado de México,, Department of Organic Chemistry, University of Santiago de Compostela (USC), 15782, Santiago de Compostela,, Department of Organic Chemistry II, University of the Basque Country (UPV/EHU), 48940, Bilbao