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Prospects of multitarget drug designing strategies by linking molecular docking and molecular dynamics to explore the protein-ligand recognition process

TitleProspects of multitarget drug designing strategies by linking molecular docking and molecular dynamics to explore the protein-ligand recognition process
Publication TypeJournal Article
Year of Publication2020
AuthorsSivakumar K.C, Jin H.X, Naman C.B, Sajeevan T.P
Date Published2020/04
Type of ArticleReview; Early Access
ISBN Number0272-4391
Accession NumberWOS:000527874400001
Keywordsautomated docking; binding-affinity; biomolecular simulation; cholinesterase/monoamine oxidase-inhibitors; drug design; drug discovery; empirical scoring functions; flexible ligands; force-field; molecular docking; molecular dynamics; multiple ligands; multitarget drugs; Pharmacology & Pharmacy; phase-ii; simulations; tyrosine kinase inhibitor
Abstract

The designing of drugs that can simultaneously affect different protein targets is one novel and promising way to treat complex diseases. Multitarget drugs act on multiple protein receptors each implicated in the same disease state, and may be considered to be more beneficial than conventional drug therapies. For example, these drugs can have improved therapeutic potency due to synergistic effects on multiple targets, as well as improved safety and resistance profiles due to the combined regulation of potential primary therapeutic targets and compensatory elements and lower dosage typically required. This review analyzes in-silico methods that facilitate multitarget drug design that facilitate the discovery and development of novel therapeutic agents. Here presented is a summary of the progress in structure-based drug discovery techniques that study the process of molecular recognition of targets and ligands, moving from static molecular docking to improved molecular dynamics approaches in multitarget drug design, and the advantages and limitations of each.

DOI10.1002/ddr.21673
Student Publication: 
No