Consensus Predictive Model for Human K562 Cell Growth Inhibition through Enalos Cloud Platform.

Abstract

β-Thalassemia is an inherited hematologic disorder caused by various mutations of the β-globin gene, thus resulting in a significant decrease in adult hemoglobin (HbA) production. An increase in fetal hemoglobin (HbF) levels by drug molecules is considered of great potential in β-thalassemia treatment and is expected to counterbalance the impaired production of HbA. In this work, based on a set of 129 experimentally tested biological inhibitors, we developed and validated a computational model for the prediction of K562 functional inhibition, possibly associated with HbF induction. To facilitate future advancements in the field, we incorporated our model into Enalos Cloud Platform, which enabled online access to our computational scheme (http://enalos.insilicotox.com/K562) through a user-friendly interface. This web service is offered to the wider community to promote in silico drug discovery through fast and reliable predictions.

• Authors: Antreas Afantitis, Georgios Leonis, Roberto Gambari, Georgia Melagraki
• Journal: ChemMedChem (ChemMedChem) Vol. 13 Issue 6 Pg. 555-563 (03 20 2018) ISSN: 1860-7187 [Electronic] Germany
• PMID: 29195008 (Publication Type: Journal Article, Research Support, Non-U.S. Gov't)
• Copyright: © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Chemical References

• Small Molecule Libraries
• Fetal Hemoglobin

Topics

• Adult
• Cell Proliferation (drug effects)
• Cloud Computing
• Computer Simulation
• Databases, Factual
• Drug Discovery (methods)
• Fetal Hemoglobin (analysis)
• High-Throughput Screening Assays
• Humans
• K562 Cells
• Models, Biological
• Small Molecule Libraries (chemistry, pharmacology)
• beta-Thalassemia (drug therapy)