Prediction of Antiosteoporosis Activity of Thirty-Nine Phytoestrogen Compounds in Estrogen Receptor-Dependent Manner Through In Silico Approach

Burhan Ma’arif1*, Muhammad Aminullah1, Nisfatul L. Saidah1, Faisal A. Muslikh2, Ana Rahmawati3, Yen Y. A. Indrawijaya1, Dewi P. Sari4, Maximus M. Taek5
1Department of Pharmacy, Faculty of Medical and Health Science, Maulana Malik Ibrahim State Islamic University, Malang 65151, Indonesia
2Faculty of Pharmacy, Airlangga University, Surabaya 60115, Indonesia
3Department of Medicine, Faculty of Medical and Health Science, Maulana Malik Ibrahim State Islamic University, Malang 65151, Indonesia
4Department of Pharmacy, Faculty of Science and Health, PGRI Adi Buana University, Surabaya 60245, Indonesia
5Department of Chemistry, Faculty of Mathematics and Natural Sciences, Widya Mandira Catholic University, Kupang 85225, Indonesia

Corresponding Author: [email protected]; Tel: +62 81335555725
Recieved Date: 14 March 2021; Accepted Date: 05 October 2021; Published Date: 03 November
Citation: Ma’arif B, Aminullah M, Saidah NL, Muslikh FA, Rahmawati A, Indrawijaya YYA, Sari DP, Taek MM. Prediction of Antiosteoporosis Activity of Thirty-Nine Phytoestrogen Compounds in Estrogen Receptor-Dependent Manner Through In Silico Approach. Trop J Nat Prod Res. 2021; 5(10): 1727-1734. http://www.doi.org/10.26538/tjnpr/v5i10.6
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© 2021 Ma’arif et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.

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ABSTRACT

Osteoporosis is one of the health problems in postmenopausal women due to estrogen deficiency. Phytoestrogen compounds can be used as an alternative osteoporosis treatment because of their similarity in structure and activity to estrogen. This research was conducted to predict the antiosteoporosis activity of thirty-nine phytoestrogen compounds and raloxifene, a modern antiosteoporosis drug in silico. The first step of the study involved the analysis of physicochemical properties of thirty-nine compounds and raloxifene using the SwissADME web tool. Compounds that met the criteria of the physicochemical properties were then subjected to molecular docking using PyRx 0.8 software with the AutoDock Vina method. The results were analyzed using Biovia Discovery Studio Visualizer 2016 software to find one or more compounds that predicted ER? agonists. Finally, a toxicity test using the pkCSM web tool on the predicted agonist compounds was conducted to determine the values of hepatoxicity, skin sensitization, and Ames toxicity. AdmetSAR2 web tool was also used to predict the LD50 class of toxicity. The results of this in silico study revealed that raloxifene and 23 compounds displayed agonist interaction toward ER?, and two of these compounds, namely catechin and epicatechin, were predicted agonist to ER? with binding values of -5.6 and -5.9 kcal/mol, respectively. These two compounds also showed the lowest toxicity. The finding from this research indicated that catechin and epicatechin are the most potent and non-toxic antiosteoporosis compounds among the 39 phytoestrogens.

Keywords: Antiosteoporosis, Catechin, Epicatechin, ER?, In silico, Phytoestrogen.
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ISSN: 2616-0684 (Print)
ISSN: 2616-0692 (Online)
DOI: 10.26538/tjnpr
Index Copernicus Value (ICV) for 2017: 59.83
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