Metabolite Profiling and Molecular Docking Phytoestrogen of 96% Ethanol Extract of S. Mutabilis Leaves Againts ER-β

Denis Mery Mirza; Dian Novita Wulandari; Ricadonna Raissa; Ersanda Nurma Praditapuspa

doi:10.55227/ijhet.v4i4.464

Authors

Denis Mery Mirza Universitas Islam Malang
Dian Novita Wulandari Universitas Islam Malang
Ricadonna Raissa Universitas Brawijaya
Ersanda Nurma Praditapuspa Universitas Hang Tuah

DOI:

https://doi.org/10.55227/ijhet.v4i4.464

Keywords:

Molecular Docking, Metabolite profiling, Phytoestrogen, S. mutabilis

Abstract

Aging is a natural multifactorial phenomenon experienced by women and characterized by the physical and mental decline. This phenomenon that occurs in women's bodies continues to increase year by year and in certain conditions can cause death. One of the causes is a decrease in estrogen hormone homeostasis in postmenopausal women. This condition can be overcome with phytoestrogen therapy obtained from efficacious natural ingredients such as S. mutabilis leaves. The main objective of this study was to obtain phytoestrogen from S. mutabilis leaves. 96% ethanol extract of S. mutabilis leaves was analyzed by metabolite profiling analysis using UHPLC-HRMS. The results of the analysis were followed by molecular docking simulations using PyRX 0.8 and Biovia Discovery Study 2019 to obtain compounds with phytoestrogenic activity against the ER-β receptor (PDB ID: 3OLS). Untargeted metabolite profiling analysis showed a total of 22 active compounds of 51 total compounds identified in the 96% ethanol extract of S. mutabilis leaves. Molecular docking simulations show that 96% ethanol extract of S. mutabilis leaves contains 3-O-Methyl-Quercetin and 5,7-dihydroxy-3-(4-hydroxyphenyl)- 6-methoxy-4H-chromen-4-one compounds which have the potential to provide phytoestrogenic activity when forming receptor ligand bonds with ER-β.

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