Phaleria macrocarpa Flavonoid as a Potent MMP-1 Inhibitor for Endometriosis Therapy: In silico Study

Maharani Maharani, Sutrisno Sutrisno
In: Asian Journal of Health Research · 2022 · vol. 1(2) , pp. 7–11 · doi:10.55561/ajhr.v1i2.24 · W4288067622
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⚙ AI-generated summary by claude@2026-06, 2026-06-10 ⓘ

This in silico study identified six Phaleria macrocarpa flavonoids, particularly Glycitin and Catechin 7-O-beta-D-xyloside, as potent MMP-1 inhibitors potentially useful for endometriosis therapy by interacting with the MMP1 active site.

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⚙ AI-generated deep summary by claude@2026-06, 2026-06-10 · read from full text ⓘ

This in silico study examined whether flavonoids from Phaleria macrocarpa fruit could act as inhibitors of matrix metalloproteinase-1 (MMP-1) relevant to endometriosis. Six flavonoid structures were retrieved from PubChem and docked against an MMP-1 structure from the Protein Data Bank (ID 1CGE) using Molegro Virtual Docker, with interactions and active-site involvement analyzed using tools including PyMOL and Discovery Studio. Docking results showed that all six flavonoids formed complexes at the same active sites and involved the catalytic residue Glu219, with binding energies varying by compound (e.g., Glycitin and Catechin 7-O-beta-D-xyloside low-score; 8-prenylnaringenin lower than several other tested flavonoids). The paper explicitly notes that further in vivo and in vitro investigations are required. This paper is centrally about endometriosis — it uses molecular docking to assess Phaleria macrocarpa flavonoids as potential MMP-1 inhibitors for endometriosis therapy.

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Abstract

Introduction: Endometriosis is a gynaecological disorder in women and causes infertility. Several therapeutic were developed to reduce endometriosis cases, one of them was matrix metalloproteinase (MMP) inhibitor. This study investigated the potential activity of the flavonoids in Phaleria macrocarpa fruit as MMP1 inhibitors for endometriosis. Methods: In silico modelling was used in this study. Six flavonoid structures were retrieved from PubChem NCBI database. A targeted protein, MMP1 was taken out from Protein Data Bank with ID 1CGE and predicted the active sites. Six flavonoids and MMP1 was interacted by molecular docking using Molegro virtual Docker version 5 and analyzed using PyMol 2.2 and Discovery Studio version 21.1.1. Three-dimensional complex structure of flavonoids – MMP1 showed interaction in the same active sites and performed an amino acid residue Glu219 as catalytic site. Results: Six flavonoids of Phaleria macrocarpa were divided into two patterns and generated varied binding energy. Glycitin and Catechin 7-O-beta-D-xyloside showed low score of binding energy and depicted similar structure with four aromatic rings. 8-Prenylnaringenin performed lower binding energy than naringenin, eriodictyol, and 5-O-methylgenistein. Conclusion: In silico analysis suggested that six flavonoids compounds is potent as MMP1 inhibitor and might be interfered endometriosis pathophysiology. In vivo and in vivo investigations are required for further analysis.
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Keywords

docking; endometriosis; flavonoid; MMP-1; Phaleria macrocarpaAbstract

Introduction

Endometriosis is a gynaecological disorder in women and causes infertility. Several therapeutic were developed to reduce endometriosis cases, one of them was matrix metalloproteinase (MMP) inhibitor. This study investigated the potential activity of the flavonoids in Phaleria macrocarpa fruit as MMP1 inhibitors for endometriosis.

Methods

In silico modelling was used in this study. Six flavonoid structures were retrieved from PubChem NCBI database. A targeted protein, MMP1 was taken out from Protein Data Bank with ID 1CGE and predicted the active sites. Six flavonoids and MMP1 was interacted by molecular docking using Molegro virtual Docker version 5 and analyzed using PyMol 2.2 and Discovery Studio version 21.1.1. Three-dimensional complex structure of flavonoids – MMP1 showed interaction in the same active sites and performed an amino acid residue Glu219 as catalytic site.

Results

Six flavonoids of Phaleria macrocarpa were divided into two patterns and generated varied binding energy. Glycitin and Catechin 7-O-beta-D-xyloside showed low score of binding energy and depicted similar structure with four aromatic rings. 8-Prenylnaringenin performed lower binding energy than naringenin, eriodictyol, and 5-O-methylgenistein.

Conclusion

In silico analysis suggested that six flavonoids compounds is potent as MMP1 inhibitor and might be interfered endometriosis pathophysiology. In vivo and in vivo investigations are required for further analysis. Downloads Published Issue Section License Copyright (c) 2022 Maharani Maharani, Sutrisno Sutrisno This work is licensed under a Creative Commons Attribution 4.0 International License.

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endometriosisinfertility

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