Molecular docking of the active compound Garcinia mangostana on the RANKL/RANK/OPG system

Abstract

This study aims to analyze the molecular docking between the active compounds of the Garcinia mangostana against the RANKL/RANK/OPG system and its potential as an antiosteoporosis. The research protocol includes the search and modeling of protein and ligand structures and their docking. Software used includes OpenBabel, HEX 8.0, Chimera 1.6.2, Discovery Studio 4.1, LigPlot + and LigandScout 3.1. Tovophillin has the most negative interaction energy with RANKL-OPG (−332.8 Kj/mol) and RANKL-RANK (−298.1 Kj/mol). It was concluded that fourteen active compounds of Garcinia mangostana did not interfere with the physiological function of RANKL against RANK. In addition, the active compound will not affect the RANKL-OPG complex. The antiosteoporosis mechanism of Garcinia mangostana does not by inhibiting RANKL-RANK interactions.

Dayak Onions (Eleutherine americana L Merr) Reduced Mesothelial Cell Detachment After Laparoscopy in Rats

“…A search in the PubChem Open Chemistry Database resulted in 14 3D structured active compounds of E. americana L Merr, namely: eleutherinone/ eleutherinol (CID 15559106), dihydroeleutherinol (CID 102473740), eleutherol (CID 120697), eleutherine (CID 10166), elecanacin (CID: 102091822), isoeleutherol (CID 10800314), isoeleutherine (CID 10445924) eleutheroside A (CID 101855622), eleutheroside B (CID 95224384), anthraquinone (CID 6780), naphthol (CID 8663), naphthoquinone (CID 8530), hongconin (CID 110108147) and triterpenoid (CID 451674). The 3D structures of active components in E. americana L Merr were obtained in the form of *.sdf file format and converted to *.pdb file using OpenBabel software [14]. The target protein 3D Structure Modeling was predicted using the SWISS-MODEL web server [15], [16], [17] with the homology modeling method and validated using Ramachandran plot analysis.…”