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Molecular Docking and Dynamic Simulation of Erythrina fusca Lour Chemical Compounds Targeting VEGFR-2 Receptor for Anti-Liver Cancer Activity

VALENSI · Vol. ume No. 1 (2024) · hlm. 106–114

DOI
10.15408/jkv.v10i1.35295
ISSN
2548-3013, 2460-6065
Terbit
2024-06-09
Penerbit
Department of Chemistry, Faculty of Science and Technology Syarif Hidayatullah Jakarta State Islamic University
Bahasa
eng

Abstrak

Liver cancer is a serious health concern characterized by abnormal cell growth, but currently, available treatment options are limited, suggesting the need for a new therapeutic method. Therefore, this research aimed to investigate the potential of chemical compounds obtained from the cangkring plant (Erythrina fusca) as anti-liver cancer agents targeting Vascular Endothelial Growth Factor Receptor 2 (VEGFR-2). The investigation was conducted in silico through molecular docking and dynamic method. Molecular docking was performed using AutoDock Tools, followed by visualization with Biovia Discovery Studio. Additionally, molecular dynamics simulation was conducted using GROMACS software and visualized with Grace. A total of 36 chemical compounds from E. fusca were used as ligands for molecular docking. The results showed that Isobavachalcone (ISB) was the most effective test compound with a binding energy of -11.45 kcal/mol, compared to the positive control Sorafenib with a value of - 11.51 kcal/mol. In this context, hydrogen bonding, as well as hydrophobic, electrostatic, and unfavorable molecular interactions were identified. Moreover, molecular dynamics simulation provided RMSD, RMSF, Radius of Gyration (Rg), and hydrogen bond parameters. Analysis of these parameters further confirmed the superior stability of ISB in binding to VEGFR-2, suggesting the potential to suppress angiogenesis by blocking the receptor.

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17 penulis · 68 tautan kepenulisan bersama · 3 lintas organisasi

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  • Syarif Hidayatullah State Islamic University Jakarta
  • Universitas Airlangga
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  • Organisasi berbeda
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Rekan penulisOrganisasiArtikel bersama
Ismiarni KomalaSyarif Hidayatullah State Islamic University Jakarta2
Putri Dwi OctavianiSyarif Hidayatullah State Islamic University Jakarta2
Sendi Handika PutraAfiliasi tidak diketahui2
Nurmeilis NurmeilisSyarif Hidayatullah State Islamic University Jakarta1
Yardi YardiSyarif Hidayatullah State Islamic University Jakarta1
Ofa Suzanti BethaSyarif Hidayatullah State Islamic University Jakarta1
Nurkhyati Putri IndriyaniSyarif Hidayatullah State Islamic University Jakarta1
Moethia MoethiaSyarif Hidayatullah State Islamic University Jakarta1
Muhamad Beny SetiawanSyarif Hidayatullah State Islamic University Jakarta1
Ghilman DharmawanSyarif Hidayatullah State Islamic University Jakarta1
Putri Hayati NufusSyarif Hidayatullah State Islamic University Jakarta1
Noni Tri UtamiSyarif Hidayatullah State Islamic University Jakarta1
Muhammad Mirza HardiansyahSyarif Hidayatullah State Islamic University Jakarta1

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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) 
<oai_dc:dc xmlns="http://www.openarchives.org/OAI/2.0/" xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/  http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
	<dc:title xml:lang="en">Molecular Docking and Dynamic Simulation of Erythrina fusca Lour Chemical Compounds Targeting VEGFR-2 Receptor for Anti-Liver Cancer Activity</dc:title>
	<dc:creator xml:lang="en">Maharani, Dila Aulia</dc:creator>
	<dc:creator xml:lang="en">Adelina, Rosa</dc:creator>
	<dc:creator xml:lang="en">Aini, Anggun Qurrota</dc:creator>
	<dc:creator xml:lang="en">Supandi, Supandi</dc:creator>
	<dc:subject xml:lang="en">E. fusca</dc:subject>
	<dc:subject xml:lang="en">VEGFR-2</dc:subject>
	<dc:subject xml:lang="en">Molecular Docking</dc:subject>
	<dc:subject xml:lang="en">Molecular Dynamic</dc:subject>
	<dc:description xml:lang="en">Liver cancer is a serious health concern characterized by abnormal cell growth, but currently, available treatment options are limited, suggesting the need for a new therapeutic method. Therefore, this research aimed to investigate the potential of chemical compounds obtained from the cangkring plant (Erythrina fusca) as anti-liver cancer agents targeting Vascular Endothelial Growth Factor Receptor 2 (VEGFR-2). The investigation was conducted in silico through molecular docking and dynamic method. Molecular docking was performed using AutoDock Tools, followed by visualization with Biovia Discovery Studio. Additionally, molecular dynamics simulation was conducted using GROMACS software and visualized with Grace. A total of 36 chemical compounds from E. fusca were used as ligands for molecular docking. The results showed that Isobavachalcone (ISB) was the most effective test compound with a binding energy of -11.45 kcal/mol, compared to the positive control Sorafenib with a value of - 11.51 kcal/mol. In this context, hydrogen bonding, as well as hydrophobic, electrostatic, and unfavorable molecular interactions were identified. Moreover, molecular dynamics simulation provided RMSD, RMSF, Radius of Gyration (Rg), and hydrogen bond parameters. Analysis of these parameters further confirmed the superior stability of ISB in binding to VEGFR-2, suggesting the potential to suppress angiogenesis by blocking the receptor.</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>2024-06-09</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/35295</dc:identifier>
	<dc:identifier>10.15408/jkv.v10i1.35295</dc:identifier>
	<dc:source xml:lang="en">Jurnal Kimia Valensi; Jurnal Kimia VALENSI,  Volume 10, No. 1, May 2024; 106 - 114</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/35295/pdf</dc:relation>
	<dc:rights xml:lang="en">Copyright (c) 2024 Dila Aulia Maharani, Rosa Adelina, Anggun Qurrota Aini, Supandi Supandi</dc:rights>
</oai_dc:dc>