In silico estrogen receptor alpha antagonist studies and toxicity prediction of Melia azedarach leaves bioactive ethyl acetate fraction
The estrogen hormone dependent accounts for a major cause in the incidence of women breast cancer. Thus, their receptor, especially the estrogen receptor α (ER-α), is becoming a target in endocrine treatment. These ligand-inducible nuclear functions are regulated by an array of phytochemical and syn...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
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Wolters Kluwer Medknow Publications
2021-01-01
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| Series: | Journal of Advanced Pharmaceutical Technology & Research |
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| Online Access: | http://www.japtr.org/article.asp?issn=2231-4040;year=2021;volume=12;issue=3;spage=236;epage=241;aulast=Ervina |
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| author | Martha Ervina Mohammad Rizki Fadhil Pratama Hadi Poerwono Juni Ekowati Retno Widyowati Katsuyoshi Matsunami Sukardiman |
| author_facet | Martha Ervina Mohammad Rizki Fadhil Pratama Hadi Poerwono Juni Ekowati Retno Widyowati Katsuyoshi Matsunami Sukardiman |
| author_sort | Martha Ervina |
| collection | DOAJ |
| description | The estrogen hormone dependent accounts for a major cause in the incidence of women breast cancer. Thus, their receptor, especially the estrogen receptor α (ER-α), is becoming a target in endocrine treatment. These ligand-inducible nuclear functions are regulated by an array of phytochemical and synthetic compounds, such as 17 β-estradiol and tamoxifen (4-hydroxytamoxifen [4OHT]). The Chinaberry (Melia azedarach) leaves are known naturally for relieving internal and external diseases. Previous studies revealed the potency of Melia's ethanolic extract and ethyl acetate fractions as anticancer; furthermore, this study aimed to resolve possible ER-α antagonist's mechanism and safety from M. azedarach leaves ethyl acetate fraction contents. Melia's phytochemical content was analyzed with electrospray ionization liquid chromatography-mass spectrometry, while its ER-α antagonist's potency was investigated by in silico. The computational docking was used to 3ERT (a human ER-α-4OHT binding domain complex) with Autodock Vina and related programs. The results presented Energy binding (ΔG) of Melia's quercetin 3-O-(2'',6''-digalloyl)-β-D-galactopyranoside was similar to 4OHT, and lower than its agonist 17 β-estradiol. Furthermore, the toxicity prediction of these compounds were revealed safer than 4OHT. The Melia's leaves ethyl acetate fraction, therefore, is a potential pharmacological material for further studies. |
| first_indexed | 2024-12-16T12:07:40Z |
| format | Article |
| id | doaj.art-672228b1d9d245768404fdc515f88011 |
| institution | Directory Open Access Journal |
| issn | 2231-4040 0976-2094 |
| language | English |
| last_indexed | 2024-12-16T12:07:40Z |
| publishDate | 2021-01-01 |
| publisher | Wolters Kluwer Medknow Publications |
| record_format | Article |
| series | Journal of Advanced Pharmaceutical Technology & Research |
| spelling | doaj.art-672228b1d9d245768404fdc515f880112022-12-21T22:32:17ZengWolters Kluwer Medknow PublicationsJournal of Advanced Pharmaceutical Technology & Research2231-40400976-20942021-01-0112323624110.4103/japtr.JAPTR_198_21In silico estrogen receptor alpha antagonist studies and toxicity prediction of Melia azedarach leaves bioactive ethyl acetate fractionMartha ErvinaMohammad Rizki Fadhil PratamaHadi PoerwonoJuni EkowatiRetno WidyowatiKatsuyoshi MatsunamiSukardimanThe estrogen hormone dependent accounts for a major cause in the incidence of women breast cancer. Thus, their receptor, especially the estrogen receptor α (ER-α), is becoming a target in endocrine treatment. These ligand-inducible nuclear functions are regulated by an array of phytochemical and synthetic compounds, such as 17 β-estradiol and tamoxifen (4-hydroxytamoxifen [4OHT]). The Chinaberry (Melia azedarach) leaves are known naturally for relieving internal and external diseases. Previous studies revealed the potency of Melia's ethanolic extract and ethyl acetate fractions as anticancer; furthermore, this study aimed to resolve possible ER-α antagonist's mechanism and safety from M. azedarach leaves ethyl acetate fraction contents. Melia's phytochemical content was analyzed with electrospray ionization liquid chromatography-mass spectrometry, while its ER-α antagonist's potency was investigated by in silico. The computational docking was used to 3ERT (a human ER-α-4OHT binding domain complex) with Autodock Vina and related programs. The results presented Energy binding (ΔG) of Melia's quercetin 3-O-(2'',6''-digalloyl)-β-D-galactopyranoside was similar to 4OHT, and lower than its agonist 17 β-estradiol. Furthermore, the toxicity prediction of these compounds were revealed safer than 4OHT. The Melia's leaves ethyl acetate fraction, therefore, is a potential pharmacological material for further studies.http://www.japtr.org/article.asp?issn=2231-4040;year=2021;volume=12;issue=3;spage=236;epage=241;aulast=Ervinaestrogen receptor αflavonoidslimonoidsmelia azedarachsteroids |
| spellingShingle | Martha Ervina Mohammad Rizki Fadhil Pratama Hadi Poerwono Juni Ekowati Retno Widyowati Katsuyoshi Matsunami Sukardiman In silico estrogen receptor alpha antagonist studies and toxicity prediction of Melia azedarach leaves bioactive ethyl acetate fraction Journal of Advanced Pharmaceutical Technology & Research estrogen receptor α flavonoids limonoids melia azedarach steroids |
| title | In silico estrogen receptor alpha antagonist studies and toxicity prediction of Melia azedarach leaves bioactive ethyl acetate fraction |
| title_full | In silico estrogen receptor alpha antagonist studies and toxicity prediction of Melia azedarach leaves bioactive ethyl acetate fraction |
| title_fullStr | In silico estrogen receptor alpha antagonist studies and toxicity prediction of Melia azedarach leaves bioactive ethyl acetate fraction |
| title_full_unstemmed | In silico estrogen receptor alpha antagonist studies and toxicity prediction of Melia azedarach leaves bioactive ethyl acetate fraction |
| title_short | In silico estrogen receptor alpha antagonist studies and toxicity prediction of Melia azedarach leaves bioactive ethyl acetate fraction |
| title_sort | in silico estrogen receptor alpha antagonist studies and toxicity prediction of melia azedarach leaves bioactive ethyl acetate fraction |
| topic | estrogen receptor α flavonoids limonoids melia azedarach steroids |
| url | http://www.japtr.org/article.asp?issn=2231-4040;year=2021;volume=12;issue=3;spage=236;epage=241;aulast=Ervina |
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