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

VALENSI · Vol. ume No. 1 (2021) · hlm. 52–57

DOI
10.15408/jkv.v7i1.20534
ISSN
2548-3013, 2460-6065
Terbit
2021-06-11
Penerbit
Department of Chemistry, Faculty of Science and Technology Syarif Hidayatullah Jakarta State Islamic University
Bahasa
eng

Abstrak

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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Unang SupratmanPadjadjaran University30
Kindi FarabiPadjadjaran University20
Rani MaharaniPadjadjaran University18
Desi HarnetiPadjadjaran University16
Al Arofatus NainiPadjadjaran University13
Sofa FajriahNational Research and Innovation Agency12
Darwati DarwatiPadjadjaran University10
Yoshihito ShionoYamagata University9
Ace Tatang HidayatPadjadjaran University8
Mohamad Nurul AzmiUniversiti Sains Malaysia7
Namriah NamriahUniversitas Halu Oleo6
Sahta GintingUniversitas Halu Oleo5
Erina HilmayantiPadjadjaran University5
Dewa Gede KatjaSam Ratulangi University5
Desi Harneti Putri HuspaPadjadjaran University5
Nini Mila RahniUniversitas Halu Oleo4
Agus SafariPadjadjaran University4
Muhammad HanafiNational Research and Innovation Agency4
Hasbullah SyafUniversitas Halu Oleo3
Syamsu AlamUniversitas Halu Oleo3
Darwis DarwisUniversitas Halu Oleo3
Fajar Fauzi AbdullahPadjadjaran University3
Mohamad Azlan NafiahSultan Idris Education University3
Harizon HarizonUniversitas Jambi3
Ferry Ferdiansyah SofianPadjadjaran University3
Arsy Aysyah AnasUniversitas Halu Oleo2
Tresjia Corina RakianUniversitas Halu Oleo2
Resman ResmanUniversitas Halu Oleo2
Sitti LeomoUniversitas Halu Oleo2
M. TUFAILA HEMONUniversitas Halu Oleo2
Sandra Amalia RiyadiPadjadjaran University2
Wa Kuasa BakaAfiliasi tidak diketahui1
Laode SabaruddinUniversitas Halu Oleo1
Murdjani KamaluddinUniversitas Halu Oleo1
Hamirul HadiniUniversitas Halu Oleo1

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Sumber metadata: OAI-PMH (metadata jurnal) http://journal.uinjkt.ac.id/index.php/valensi/oai, pertama di-harvest 10 Nov 2026, terakhir terlihat 10 Nov 2026.
Metadata asli (oai_dc) 
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	<dc:title xml:lang="en">Molecular Docking on Kokosanolide A and C for Anticancer Activity Against Human Breast Cancer Cell MCF-7</dc:title>
	<dc:creator xml:lang="en">Purwani, Sri</dc:creator>
	<dc:creator xml:lang="en">Nahar, Julita</dc:creator>
	<dc:creator xml:lang="en">Zulfikar, Zulfikar</dc:creator>
	<dc:creator xml:lang="en">Nurlelasari, Nurlelasari</dc:creator>
	<dc:creator xml:lang="en">Mayanti, Tri</dc:creator>
	<dc:subject xml:lang="en">Estrogen receptor alpha</dc:subject>
	<dc:subject xml:lang="en">Lansium domesticum</dc:subject>
	<dc:subject xml:lang="en">Meliaceae</dc:subject>
	<dc:subject xml:lang="en">kokosanolide A.</dc:subject>
	<dc:description xml:lang="en">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.</dc:description>
	<dc:publisher xml:lang="en">Department of Chemistry, Faculty of Science and Technology Syarif Hidayatullah Jakarta State Islamic University</dc:publisher>
	<dc:date>2021-06-11</dc:date>
	<dc:type>info:eu-repo/semantics/article</dc:type>
	<dc:type>info:eu-repo/semantics/publishedVersion</dc:type>
	<dc:format>application/pdf</dc:format>
	<dc:identifier>https://journal.uinjkt.ac.id/index.php/valensi/article/view/20534</dc:identifier>
	<dc:identifier>10.15408/jkv.v7i1.20534</dc:identifier>
	<dc:source xml:lang="en">Jurnal Kimia Valensi; Jurnal Kimia VALENSI Volume 7, No. 1, May 2021; 52-57</dc:source>
	<dc:source>2548-3013</dc:source>
	<dc:source>2460-6065</dc:source>
	<dc:language>eng</dc:language>
	<dc:relation>https://journal.uinjkt.ac.id/index.php/valensi/article/view/20534/pdf</dc:relation>
	<dc:rights xml:lang="en">Copyright (c) 2021 Tri Mayanti</dc:rights>
</oai_dc:dc>