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All Journal METAMORFOSA Journal of Biological Sciences The Journal of Experimental Life Sciences (JELS)
Radita Intan Aisyah Pratiwi
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Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Environmental Science Immunology & microbiology Medicine & Pharmacology Neuroscience

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Profil Metabolit Daun Kesambi (Schleichera oleosa) Berdasarkan Analisis Histokimia dan In Silico Tintrim Rahayu; Radita Intan Aisyah Pratiwi; Nurul Jadid Mubarakati
Metamorfosa: Journal of Biological Sciences Vol 8 No 1 (2021)
Publisher : Prodi Magister Ilmu Biologi, Fakultas MIPA, Universitas Udayana

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24843/metamorfosa.2021.v08.i01.p17

Abstract

Kesambi (Schleichera oleosa) merupakan tumbuhan golongan familia Sapindaceae. Penelitian ini bertujuan untuk mengetahui senyawa metabolit sekunder pada daun kesambi melalui analisis histokimiadan in silico. Metode penelitian secara deskriptif eksperimental menggunakan sampel tumbuhan kesambi yang tumbuh di pulau Madura. Analisis histokimia dilakukan dengan preparasi daun segar melalui sayatan bawah daun dengan cara ditetesi reagen pendeteksi metabolit sekunder (CuSO4, FeCl3, Wagner, Sudan III, AlCl3 & FeCl3+NaCO3) kemudian diamati perubahan warnanya secara mikroskopis. Sedangkan pengujian in silico bertujuan untuk mengetahui interaksi senyawa aktif dengan ER? sebagai target terapi kanker payudara ER+ melalui molecular docking analysis. Web server pendukung yang digunakan yaitu KNApSAcK, Pubchem, Pass Online dan PDB ID serta software yaitu PyRx, PyMol dan Chimera 1.14. Hasil penelitian analisis histokimia menunjukkan bahwa daun kesambi mengandung senyawa metabolit sekunder yaitu terpenoid, flavonoid, alkaloid, tanin, lipofil dan fenol. Hal ini dikonfirmasi dengan analisis in silico yaitu didapatkan senyawa aktif seperti scopoletin yang merupakan turunan dari fenol, (-)-beta-sitosterol, betulin, betulinic acid, lupeol, lupeol asetat, schleicheol 1&2, schleicherastatin 1-7 yang merupakan turunan dari terpenoid. Berdasarkan hasil molecular docking terdapat interaksi senyawa aktif dengan protein 3ERT, senyawa yang memberikan hasil paling efektif sebagai kandidat obat kanker payudara yaitu lupeol asetat dengan nilai Root Mean Square Deviation (RMSD) paling baik yaitu l.b 1.588 Å dan u.b 2.219 Å. Senyawa lupeol asetat diprediksi memiliki aktivitas sebagai inhibitor ER? terhadap kanker payudara ER+. Kata Kunci : Kesambi (Schleichera oleosa), histokimia, molecular docking dan ER?
Potential of Kesambi Active Compound (Schleichera oleosa) as Antagonist G-Protein Estrogen Receptor 1 (GPER1) by In Silico Radita Intan Aisyah Pratiwi; Widyarti, Sri; Sumitro, Sutiman Bambang
The Journal of Experimental Life Science Vol. 13 No. 1 (2023)
Publisher : Graduate School, Universitas Brawijaya

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.21776/ub.jels.2023.013.01.07

Abstract

Tamoxifen is a treatment for breast cancer patients which can cause side effects of endometrial cancer because it acts as a GPER1 agonist. Active compounds from Schleichera oleosa are known to have anticancer potential, such as schleicheol and schleicherastatin, especially their ability to prevent cell proliferation. This research conducted an in silico study to determine the potential of the active compound from S. Oleosa as a GPER1 inhibitor. In silico studies include molecular docking and molecular dynamics. The data obtained are binding affinity values, potential energy, RMSD, RMSF, and conformational changes. Active compound candidates with the lowest binding affinity were selected, namely Schleicheol 1 (SCL1), Lupeol (LU), Lupeol acetate (LA), Betulinic acid (BA), and Schleicherastatin 3 (SCR3) with an order of score -8.6, - 8.5, -8.4, -8.4 and -8.4 kcal.mol-1. When complexed with GPER1-Estradiol and GPER1-Tamoxifen, the lowest binding affinity was LU (-8.6 and -8.7 kcal.mol-1). LU binds to the same amino acid as Estradiol and Tamoxifen, namely Leu:271. Based on molecular dynamics, RMSD All (receptor complex) ranged from 3,723 to 5,098 Å, above the normal limit of 3 Å. However, RMSD All shows stability starting from 1.5 ns so that the resulting data can be used. The RMSF value showed higher fluctuations than Tamoxifen at the same binding site as Tamoxifen, including SCL1-T, LU-T, LA-T, and BA-T, which can interfere with the function of the GPER1 receptor. LU, LA, BA, SCL1-T LU-T, and LA-T with GPER1 produce the same structural changes as G15 as GPER1 antagonists. The active compound, especially lupeol, which has the lowest binding affinity, is predicted to have the potential to inhibit GPER1 in silico so that it can be proposed for further testing. Keywords: Endometrial Cancer, GPER1, Schleichera oleosa, Tamoxifen.
Co-Authors Nurul Jadid Mubarokati Sri Widyarti Sutiman B. Sumitro Tintrim Rahayu, Tintrim