Title:Docking Studies for Multi-Target Drugs
Volume: 18
Issue: 5
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 and Marcus T. Scotti
Affiliation:
Keywords:
CADD, diseases, docking, multi-target drugs, network, polypharmacology, receptor.
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.
