title: Adenosine Monophosphate-Activated Protein Kinase (AMPK) as a Diverse Therapeutic Target: A Computational Perspective.
abstract: Adenosine monophosphate-activated protein kinase (AMPK) is viewed as a privileged therapeutic target for several diseases such as cancer, diabetes, inflammation, obesity, etc. In addition, AMPK has entered the limelight of current drug discovery with its evolution as a key metabolic regulator. AMPK also plays a key role in the maintenance of cellular energy homeostasis. Structurally, AMPK is a heterotrimeric protein, which consists of three protein subunits (α, β, and γ). The crystal structure of AMPK was solved, and several computational studies including homology modeling, molecular docking, molecular dynamics, and QSAR have been reported in order to explore the structure and function of this diverse therapeutic target. In this review, we present a comprehensive up-to-date overview on the computational and molecular modeling approaches that have been carried out on AMPK in order to understand its structure, function, dynamics, and its drug binding landscape. Information provided in this review would be of great interest to a wide pool of researchers involved in the design of new molecules against various diseases where AMPK plays a predominant role.
authors.affiliation: School of Health Sciences, University of KwaZulu-Natal, Westville, Durban, 4001, South Africa.
authors.forename: M
authors.initials: M
authors.lastname: Ramesh
authors.affiliation: School of Health Sciences, University of KwaZulu-Natal, Westville, Durban, 4001, South Africa.
authors.forename: Suresh B
authors.initials: SB
authors.lastname: Vepuri
authors.affiliation: School of Health Sciences, University of KwaZulu-Natal, Westville, Durban, 4001, South Africa.
authors.forename: Frasia
authors.initials: F
authors.lastname: Oosthuizen
authors.affiliation: School of Health Sciences, University of KwaZulu-Natal, Westville, Durban, 4001, South Africa. soliman@ukzn.ac.za.
authors.forename: Mahmoud E
authors.initials: ME
authors.lastname: Soliman
mesh_terms: D000263:Adenylate Kinase / Q000737:chemistry / Q000187:drug effects / Q000378:metabolism*; D001665:Binding Sites; D018360:Crystallography, X-Ray; D015195:Drug Design; D020536:Enzyme Activators / Q000494:pharmacology; D006801:Humans; D008024:Ligands; D008958:Models, Molecular; D047428:Protein Kinase Inhibitors / Q000494:pharmacology
chemical_list: D020536:Enzyme Activators; D008024:Ligands; D047428:Protein Kinase Inhibitors; D000263:Adenylate Kinase
keywords: Adenosine monophosphate-activated protein kinase; Computer-aided drug design; Drug design