SKRINING VIRTUAL ANTIKANKER PAYUDARA DARI SENYAWA AKTIF AKAR MURBEI HITAM (Morus nigra L.)
- Jurnal Nasional Terakreditasi
- Riska Prasetiawati, Rima Afriani, Benny Permana, Novriyanti Lubis
- Jurnal Ilmiah Farmako Bahari Vol.14 ; No. 1; Juli 2021 Halaman 13-25 P-ISSN: 2087-0337 E-ISSN: 2715-9949
Abstrak
Abstract
Breast cancer is an overgrown or unstable development of breast cells that later
spread out to the cells or organ near the breast or to the other parts of the body. Black
mulberry root was observed and it shows the activity as an antioxidant and antiinflammation. Based on the research, a compound from black mulberry root is
acquired which is predicted to has an activity as the anti-breast cancer because of its
antioxidant and anti-inflammation. The aim of this study is to observed a new antibreast cancer compound candidate an active compound from black mulberry root has
great interactions towards the ER-α and ER-β through pharmacophore identification
and molecular docking method. 29 black mulberry root compounds were determined
using the pharmacophore screening method with the LigandScout 4.3 program and
tethered to target receptors using the molecular tethering method with the
AutoDockTools 1.5.6 program. Based on the result of mooring analysis, an active
compound of black mulberry root known as Morachalcone A is gained as the lead
compound towards the ER-β. Morachalcone A has pharmacophore fit score of 67,55%
and a free binding energy (ΔG) of -11.28 kkal/mol where the binding energy is lower
than the natural ligand Genistein which is the natural ligand from ER-β with the value
of -10,25 kkal/mol with amino acids moored to the Morachalcone A are GLU305,
HIS475, LEU298 dan GLY472. It shows that Morachalcone A has the potential as the
new anti-breast cancer compound candidate which targeted to the ER-β. Through the
toxicity test and physicochemical properties, Morachalcone A compound has met the
requirements. Meanwhile, through the pharmacokinetics profile test results, the
Morachalcone A compound has not meet the requirements.
Key words: black mulberry root, breast cancer, ER-α and ER-β ,molecular docking,
pharmacophore screening
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