Endometriosis prevalence has been known to be quite high among women of reproductive age and with pelvic pain and/or infertility. The reason is that estrogen level in eutopic endometrium of women with endometriosis is higher than in normal endometrium which may possibly be caused by the lack of interaction between progesterone and progesterone receptor. Dexa Laboratories of Biomolecular Sciences has developed DLBS1442, a bioactive fraction from Phaleria macrocarpa (Scheff) Boerl fruit, which has been found to be potential to treat symptoms of primary dysmenorrhea and alleviate endometriosis. Therefore, the identification of DLBS1442 active compounds which acts as progesterone receptor agonist was necessary. Identification was performed using metabolomics study which resulted in 14 compounds. Crystal structure of progesterone receptor with asoprisnil as the reference was obtained from PDB (4A2J). Virtual screening validation process was performed using PLANTS and PyPLIF. According to the virtual screening protocol validation, the highest EF1% value was obtained with hydrogen interaction with GLN725 and ARG766 residue. Virtual screening of DLBS1442 metabolomics study showed that only glyceryl pentacosanoate exhibited a lower ChemPLP than the cutoff. This compound might have a role as progesterone receptor agonist which supported the previous findings of DLBS1442 to alleviate endometriosis. However, this finding requires further in vitro and/or in vivo study to ensure the agonist activity of glyceryl pentacosanoate as DLBS1442 active compound.
Key words: Progesterone receptor, agonist, DLBS1442, metabolomics, virtual screening
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