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Zulfikar Zulfikar
Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Padjadjaran, Jatinangor 45363, Sumedang, Indonesia
Chemistry

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Molecular Docking on Kokosanolide A and C for Anticancer Activity Against Human Breast Cancer Cell MCF-7 Sri Purwani; Julita Nahar; Zulfikar Zulfikar; Nurlelasari Nurlelasari; Tri Mayanti
Jurnal Kimia Valensi Jurnal Kimia VALENSI Volume 7, No. 1, May 2021
Publisher : Syarif Hidayatullah State Islamic University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.15408/jkv.v7i1.20534

Abstract

Kokosanolide A (1), from the seeds of Lansium domesticum Corr. cv Kokossan, has been shown strong cytotoxic activities (IC50 = 8.62 μg/mL) against MCF-7 breast cancer cells. The aim of this work was to study the molecular interactions of kokosanolide A and kokosanolide C with the Estrogen Receptor α (ERα) using computer-aided drug design approaches. Molecular docking using Autodock Vina (open-source software PyRx 0.8) was employed to explore the modes of binding of kokosanolide A (1) and kokosanolide C (2) with ERα. Compounds 1 and 2 showed strong bond-free energy (-8.8 kcal/mol and -8.7 kcal/mol) to ERα. These two compounds have a molecular mechanism to inhibit ERα in breast cancer cells.
Co-Authors Julita Nahar, Julita Nurlelasari Nurlelasari Sri Purwani Tri Mayanti