Docking Studies for Multi-Target Drugs (E-pub Ahead of Print)
F.J.B. Mendonça Júnior,
Singla Rajeev K,
J.M. Barbosa Filho,
M.S. Da Silva,
The most basic principle of drug action is found in the lock and key model, where the highest possible affinity for a target that avoids side effects is desired. For many years this was visualized as “one drug, for one target, for one disease”, however researchers began to observe that some diseases are best treated with multi-target drugs. In the recent years, studies have sought out polypharmacological compounds against complex (multifactorial) diseases as cancer, neurodegenerative disease, and certain infections; acting in multiple targets. 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 used in investigations for new multi-target compounds; it also shows the various ways the method is used in the search for multifunctional compounds.
Keywords: CADD, diseases, docking, multi-target drugs, network, polypharmacology, receptor
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