Current Drug Targets

Francis J. Castellino
Kleiderer-Pezold Professor of Biochemistry
Director, W.M. Keck Center for Transgene Research
Dean Emeritus, College of Science
230 Raclin-Carmichael Hall, University of Notre Dame
Notre Dame, IN 46556


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Docking Studies for Multi-Target Drugs

Author(s): Luciana Scotti, Francisco J.B. Mendonca Junior, Hamilton M. Ishiki, Frederico F. Ribeiro, Rajeev K. Singla, Jose M. Barbosa Filho, Marcelo S. Da Silva, Marcus T. Scotti.

Graphical Abstract:


The most basic principle of drug action is found in the lock and key model, where the highest possible affinity for a target that also avoids side effects is desired. For many years this was understood as being “one drug, for one target, for one disease”, however researchers began to observe that certain diseases are best treated with multi-target drugs. In recent years, studies have sought out polypharmacological compounds acting on multiple targets against complex (multifactorial) diseases, such as cancer, neurodegenerative disease, and certain infections. One of the computational tools used in research for multifunctional drugs is Molecular Docking. Through this methodology of Computer-Aided Drug Design, we observe complexes formed between ligands and interesting targets (often many), for a particular disease. This review reports on docking studies as used in investigations of new multi-target compounds; it also shows the various ways that such studies are used in the search for multifunctional compounds.

Keywords: CADD, diseases, docking, multi-target drugs, network, polypharmacology, receptor.

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Article Details

Year: 2017
Page: [592 - 604]
Pages: 13
DOI: 10.2174/1389450116666150825111818
Price: $58