Next Article in Journal
Estrogen Promotes Hepatic Synthesis of Long-Chain Polyunsaturated Fatty Acids by Regulating ELOVL5 at Post-Transcriptional Level in Laying Hens
Next Article in Special Issue
Relationship of Triamine-Biocide Tolerance of Salmonella enterica Serovar Senftenberg to Antimicrobial Susceptibility, Serum Resistance and Outer Membrane Proteins
Previous Article in Journal
Histone Lysine Methylation and Neurodevelopmental Disorders
Previous Article in Special Issue
3D-QSAR and Molecular Docking Studies on the TcPMCA1-Mediated Detoxification of Scopoletin and Coumarin Derivatives
Open AccessArticle

Identification of Direct Activator of Adenosine Monophosphate-Activated Protein Kinase (AMPK) by Structure-Based Virtual Screening and Molecular Docking Approach

Jiangsu Key Laboratory of New Drug Research and Clinical Pharmacy, School of Pharmacy, Xuzhou Medical University, Xuzhou 221004, China
*
Authors to whom correspondence should be addressed.
Int. J. Mol. Sci. 2017, 18(7), 1408; https://doi.org/10.3390/ijms18071408
Received: 11 May 2017 / Revised: 24 June 2017 / Accepted: 27 June 2017 / Published: 30 June 2017
(This article belongs to the Special Issue Special Protein Molecules Computational Identification)
Adenosine monophosphate-activated protein kinase (AMPK) plays a critical role in the regulation of energy metabolism and has been targeted for drug development of therapeutic intervention in Type II diabetes and related diseases. Recently, there has been renewed interest in the development of direct β1-selective AMPK activators to treat patients with diabetic nephropathy. To investigate the details of AMPK domain structure, sequence alignment and structural comparison were used to identify the key amino acids involved in the interaction with activators and the structure difference between β1 and β2 subunits. Additionally, a series of potential β1-selective AMPK activators were identified by virtual screening using molecular docking. The retrieved hits were filtered on the basis of Lipinski’s rule of five and drug-likeness. Finally, 12 novel compounds with diverse scaffolds were obtained as potential starting points for the design of direct β1-selective AMPK activators. View Full-Text
Keywords: Adenosine 5′-monophosphate-activated protein kinase; virtual screening; molecular docking; selective activator Adenosine 5′-monophosphate-activated protein kinase; virtual screening; molecular docking; selective activator
Show Figures

Graphical abstract

MDPI and ACS Style

Huang, T.; Sun, J.; Zhou, S.; Gao, J.; Liu, Y. Identification of Direct Activator of Adenosine Monophosphate-Activated Protein Kinase (AMPK) by Structure-Based Virtual Screening and Molecular Docking Approach. Int. J. Mol. Sci. 2017, 18, 1408.

Show more citation formats Show less citations formats
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map

1
Back to TopTop