Revealing the potency of Annona muricata leaves extract as FOXO1 inhibitor for diabetes mellitus treatment through computational study

• Published in: In silico pharmacology Vol. 5; no. 1; pp. 3 - 7
• Main Authors: Damayanti, Dini Sri, Utomo, Didik Huswo, Kusuma, Chandra
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 26.06.2017; Springer Nature B.V
• Subjects: Alkaloids; Binding energy; Biomedical and Life Sciences; Biomedical Engineering and Bioengineering; Biomedicine; Cellular and Medical Topics; Computational Science and Engineering; Deactivation; Diabetes; Diabetes mellitus; Hydrogen bonds; Inhibitors; Medicinal Chemistry; Molecular docking; Nuclei; Original Research; Pharmacology/Toxicology; Physiological; Residues; Xylopine; Isolaureline; Kaempferol 3; Anonaine; leaves; rutinoside; In silico; Active compound; Muricatocin A; Rutin; FOXO1; Kaempferol 3-O-rutinoside; Annona muricata leaves
• ISSN: 2193-9616; 2193-9616
• DOI: 10.1007/s40203-017-0023-3

FOXO1 protein inactivation in the nucleus is one of targets for the treatment of diabetes mellitus. Annona muricata leaves contain flavonoid and phenolic compound alkaloids that were known to be able to increase pancreatic β cell proliferation in animal experiment. This research aimed to predict the active compound ability of the Annona muricata leaves to bind and inhibit FOXO1 protein through in silico study. Analysis of molecular docking was performed by using Autodock Vina PyRx. this research proved that anonaine, rutin, muricatocin a, isolaureline, xylopine, and kaempferol 3- O -rutinoside had an equal or smaller free binding energy compared to the control compound. Rutin and Muricatocin A had the same binding ability toward 66% amino acid residues, compared to control compound with hydrogen bond type, while xylopine, anonaine, isolaureline, kaempferol 3- O -rutinoside had a similar binding ability towards 33% amino acid residues compared to control compound with hydrogen bond type.