ABSTRACT
Endometriosis prevalence has been known to be quite high among women of reproductive age and with pelvic painand/or infertility. The reason is that the estrogen level in the eutopic endometrium of women with endometriosis ishigher than in normal endometrium which may possibly be caused by the lack of interaction between progesteroneand progesterone receptor (PR). Dexa Laboratories of Biomolecular Sciences (DLBS) has developed DLBS1442,a bioactive fraction from Phaleria macrocarpa (Scheff) Boerl fruit, which has been found to be potential to treatsymptoms of primary dysmenorrhea and alleviate endometriosis. Therefore, the identification of DLBS1442 activecompounds which act as a PR agonist was necessary. Identification was performed using metabolomics study whichresulted in 14 compounds. Crystal structure of the PR with asoprisnil as the reference was obtained from PDB (4A2J).Virtual screening validation process was performed using Protein-Ligand ANT System (PLANTS) and Pythonbased Protein-Ligand Interaction Fingerprinting (PyPLIF). According to the virtual screening protocol validation,the highest Enrichment Factor (EF) 1% value was obtained with hydrogen interaction with GLN725 and ARG766residue. Virtual screening of the DLBS1442 metabolomics study showed that only glyceryl pentacosanoate exhibited alower Chem Piecewise Linear Potential (ChemPLP) than the cutoff. This compound might have a role as a PR agonistwhich supported the previous findings of DLBS1442 to alleviate endometriosis. However, this finding requires furtherin vitro and/or in vivo study to ensure the agonist activity of glyceryl pentacosanoate as a DLBS1442 active compound.
ABSTRACT
Objective To identify and isolate the chemical compounds of Phaleria macrocarpa (P. macrocarpa) fruit ethanolic extract. Methods Dried fruit of P. macrocarpa was extracted with 90% ethanol and partitioned between n-hexane/H