Staff View: Flavonoid phytoprogestin compounds as progesterone receptor modulators for endometrium receptivity: A systematic screening and an in silico analysis

Flavonoid phytoprogestin compounds as progesterone receptor modulators for endometrium receptivity: A systematic screening and an in silico analysis

Herbal medicines are gaining popularity as an alternative treatment for women's health problems, especially infertility. Phytoprogestins are compounds derived from natural ingredients with progestogenic activity and can be used as an alternative treatment to eliminate undesirable side effects d...

Full description

Saved in:

Bibliographic Details
Main Authors:	Widiawati, Ika, Setiawan, Heri, Sekar, Andisyah Putri, Elya, Berna, Hashim, Najihah Mohd, Syahdi, Rezi Riadhi
Format:	Article
Published:	Soc Stiinte Farmaceutice Romania 2024
Subjects:	RS Pharmacy and materia medica
Online Access:	http://eprints.um.edu.my/45901/ https://farmaciajournal.com/wp-content/uploads/art-08-Ika_Widiawat_87-96-2.pdf
Tags:	Add Tag No Tags, Be the first to tag this record!

id	my.um.eprints.45901
record_format	eprints
spelling	my.um.eprints.459012024-11-28T06:51:45Z http://eprints.um.edu.my/45901/ Flavonoid phytoprogestin compounds as progesterone receptor modulators for endometrium receptivity: A systematic screening and an in silico analysis Widiawati, Ika Setiawan, Heri Sekar, Andisyah Putri Elya, Berna Hashim, Najihah Mohd Syahdi, Rezi Riadhi RS Pharmacy and materia medica Herbal medicines are gaining popularity as an alternative treatment for women's health problems, especially infertility. Phytoprogestins are compounds derived from natural ingredients with progestogenic activity and can be used as an alternative treatment to eliminate undesirable side effects due to hormonal therapy. This study aimed to screen phytoprogestin compounds that exhibit a binding affinity for the progesterone receptor (PR) using virtual screening and molecular docking. A PRISMAguided systematic search of flavonoid compounds from PubMed and ScienceDirect literature databases resulted in nine selected flavonoid compounds: baicalein, daidzein, decursinol, liquiritigenin, irilone, naringenin, glycyrrhizin, kaempferol and apigenin. These compounds were subjected to molecular docking simulation for the progesterone receptor (PR, PDB ID: 1A28) using Chimera, the PyRx docking tool and Biovia Discovery Studio 2021 for visualisation. The results showed that only 4 of the screened ligands are potential drug candidates compared to native ligand progesterone (-11.3 kcal/mol) based on the docking scores and all the other necessary analyses, such as drug-likeness and ADMET profiling. These compounds are apigenin (-9.2 kcal/mol), kaempferol (-9.1 kcal/mol), baicalein (-8.9 kcal/mol) and naringenin (-9.2 kcal/mol). Apigenin and kaempferol showed the most potential activity for PR compared to naringenin, according to their several hydrogen bonds and hydrophobic interactions. Meanwhile, baicalein is the weakest compound because it only showed three hydrophobic interactions. Soc Stiinte Farmaceutice Romania 2024-01 Article PeerReviewed Widiawati, Ika and Setiawan, Heri and Sekar, Andisyah Putri and Elya, Berna and Hashim, Najihah Mohd and Syahdi, Rezi Riadhi (2024) Flavonoid phytoprogestin compounds as progesterone receptor modulators for endometrium receptivity: A systematic screening and an in silico analysis. Farmacia, 72 (1). pp. 87-96. ISSN 0014-8237, DOI https://doi.org/10.31925/farmacia.2024.1.8 <https://doi.org/10.31925/farmacia.2024.1.8>. https://farmaciajournal.com/wp-content/uploads/art-08-Ika_Widiawat_87-96-2.pdf 10.31925/farmacia.2024.1.8
institution	Universiti Malaya
building	UM Library
collection	Institutional Repository
continent	Asia
country	Malaysia
content_provider	Universiti Malaya
content_source	UM Research Repository
url_provider	http://eprints.um.edu.my/
topic	RS Pharmacy and materia medica
spellingShingle	RS Pharmacy and materia medica Widiawati, Ika Setiawan, Heri Sekar, Andisyah Putri Elya, Berna Hashim, Najihah Mohd Syahdi, Rezi Riadhi Flavonoid phytoprogestin compounds as progesterone receptor modulators for endometrium receptivity: A systematic screening and an in silico analysis
description	Herbal medicines are gaining popularity as an alternative treatment for women's health problems, especially infertility. Phytoprogestins are compounds derived from natural ingredients with progestogenic activity and can be used as an alternative treatment to eliminate undesirable side effects due to hormonal therapy. This study aimed to screen phytoprogestin compounds that exhibit a binding affinity for the progesterone receptor (PR) using virtual screening and molecular docking. A PRISMAguided systematic search of flavonoid compounds from PubMed and ScienceDirect literature databases resulted in nine selected flavonoid compounds: baicalein, daidzein, decursinol, liquiritigenin, irilone, naringenin, glycyrrhizin, kaempferol and apigenin. These compounds were subjected to molecular docking simulation for the progesterone receptor (PR, PDB ID: 1A28) using Chimera, the PyRx docking tool and Biovia Discovery Studio 2021 for visualisation. The results showed that only 4 of the screened ligands are potential drug candidates compared to native ligand progesterone (-11.3 kcal/mol) based on the docking scores and all the other necessary analyses, such as drug-likeness and ADMET profiling. These compounds are apigenin (-9.2 kcal/mol), kaempferol (-9.1 kcal/mol), baicalein (-8.9 kcal/mol) and naringenin (-9.2 kcal/mol). Apigenin and kaempferol showed the most potential activity for PR compared to naringenin, according to their several hydrogen bonds and hydrophobic interactions. Meanwhile, baicalein is the weakest compound because it only showed three hydrophobic interactions.
format	Article
author	Widiawati, Ika Setiawan, Heri Sekar, Andisyah Putri Elya, Berna Hashim, Najihah Mohd Syahdi, Rezi Riadhi
author_facet	Widiawati, Ika Setiawan, Heri Sekar, Andisyah Putri Elya, Berna Hashim, Najihah Mohd Syahdi, Rezi Riadhi
author_sort	Widiawati, Ika
title	Flavonoid phytoprogestin compounds as progesterone receptor modulators for endometrium receptivity: A systematic screening and an in silico analysis
title_short	Flavonoid phytoprogestin compounds as progesterone receptor modulators for endometrium receptivity: A systematic screening and an in silico analysis
title_full	Flavonoid phytoprogestin compounds as progesterone receptor modulators for endometrium receptivity: A systematic screening and an in silico analysis
title_fullStr	Flavonoid phytoprogestin compounds as progesterone receptor modulators for endometrium receptivity: A systematic screening and an in silico analysis
title_full_unstemmed	Flavonoid phytoprogestin compounds as progesterone receptor modulators for endometrium receptivity: A systematic screening and an in silico analysis
title_sort	flavonoid phytoprogestin compounds as progesterone receptor modulators for endometrium receptivity: a systematic screening and an in silico analysis
publisher	Soc Stiinte Farmaceutice Romania
publishDate	2024
url	http://eprints.um.edu.my/45901/ https://farmaciajournal.com/wp-content/uploads/art-08-Ika_Widiawat_87-96-2.pdf
_version_	1817841981972283392
score	13.22586

Flavonoid phytoprogestin compounds as progesterone receptor modulators for endometrium receptivity: A systematic screening and an in silico analysis

Similar Items