VALENSI
Jurnal Kimia VALENSI Volume 7, No. 1, May 2021

Molecular Docking on Kokosanolide A and C for Anticancer Activity Against Human Breast Cancer Cell MCF-7

Sri Purwani (Department of Mathematics, Faculty of Mathematics and Natural Sciences, Universitas Padjadjaran, Jatinangor 45363, Sumedang, Indonesia)
Julita Nahar (Department of Mathematics, Faculty of Mathematics and Natural Sciences, Universitas Padjadjaran, Jatinangor 45363, Sumedang, Indonesia)
Zulfikar Zulfikar (Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Padjadjaran, Jatinangor 45363, Sumedang, Indonesia)
Nurlelasari Nurlelasari (Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Padjadjaran, Jatinangor 45363, Sumedang, Indonesia)
Tri Mayanti (Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Padjadjaran, Jatinangor 45363, Sumedang, Indonesia)

Article Info

Publish Date
11 Jun 2021

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.

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Journal Info
VALENSI
Website

Abbrev

valensi

Publisher

Universitas Islam Negeri Syarif Hidayatullah Jakarta

Subject

Chemistry

Description

Jurnal Kimia Valensi is a biannual and peer-reviewed open access journal published by Department of Chemistry, Faculty of Science and Technology UIN Syarif Hidayatullah Jakarta. This journal covering all aspect of ...