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In Silico Study of Cladosporol and Its Acyl Derivatives as Anti-Breast Cancer Against Alpha-Estrogen Receptor

Biosaintifika: Journal of Biology & Biology Education · Vol. 16 No. 1 (2024) · hlm. 142–154

DOI
10.15294/biosaintifika.v15i1.949
ISSN
2338-7610, 2085-191X
Terbit
2024-04-20
Penerbit
Universitas Negeri Semarang
Bahasa
eng

Abstrak

Breast cancer is a chronic health problem that causes 690,000 deaths worldwide. The development of secondary metabolite compounds from natural preparations through an in silico approach is needed as a predictive tool to prevent breast cancer, one of them is cladosporol from Cladosporium spp. This study aims to utilize an in silico approach to predict the potential of cladosporol against alpha-estrogen receptors. The alpha-estrogen receptor with code 6CBZ was selected based on group function as pharmacophore in ligand-receptor interaction. The methods used in this study are by using an in silico approach with Molegro Virtual Docker (MVD) Ver 5.5 for the docking process and CABS-flex 2.0 for identifying the stability of the complexes. ADMET properties analysis was also performed to know the pharmacokinetics attributes of cladosporol. Based on research conducted, stated that cladosporol octanoate has the lowest rerank score with a -84.3593 value and the RMSD value is 1.195 Å so it’s valid for molecular docking. Exploration of cladosporol for anti-breast cancer from Cladosporium spp fungi can be a novelty for the development of future pharmaceutical research. Thus, the development of anti-cancer drugs for early prevention can be carried out to reduce the number of breast cancer cases worldwide.

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34 penulis · 171 tautan kepenulisan bersama · 92 lintas organisasi

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  • Universitas Airlangga
  • Khwaja Fareed University of Engineering and Information Technology
  • COMSATS University Islamabad
  • Omsk State Agrarian University
  • Universitas Negeri Padang
  • Russian State Agrarian University - Moscow Timiryazev Agricultural Academy
  • Yaroslav-the-Wise Novgorod State University
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Rekan penulisOrganisasiArtikel bersama
Arli Aditya ParikesitIndonesia International Institute for Life Sciences1
Arif Nur Muhammad AnsoriUniversitas Airlangga1
Abdul QuddosCOMSATS University Islamabad1
Sergei Terent’evAfiliasi tidak diketahui1
Vladimir ErmolaevAfiliasi tidak diketahui1
Mohammad Ali ShariatiMoscow State University of Technologies and Management named after K.G. Razumovskiy1
Muhammad NadeemCOMSATS University Islamabad1
Samreen AhsanKhwaja Fareed University of Engineering and Information Technology1
Adnan KhaliqKhwaja Fareed University of Engineering and Information Technology1
Muhammad Farhan Jahangir ChughtaiKhwaja Fareed University of Engineering and Information Technology1
Yulia TryabasSmolensk State Agricultural Academy1
Galiya IskakovaAlmaty Technological University1
S. A. KonovalovOmsk State Agrarian University1
Alexei GayvasOmsk State Agrarian University1
Alexander Patera NugrahaUniversitas Airlangga1
Santika Lusia UtamiUniversitas Gadjah Mada1
Wahyu Choirur RizkySulaiman Al Rajhi Colleges1
Tim Godefridus Antonius DingsMaastricht University1
Md. Emdad UllahMississippi State University1
Vikash JakhmolaUttaranchal University1
Radeni Sukma Indra DewiState University of Malang1
Risky SetiawanYogyakarta State University1

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Sumber metadata: OAI-PMH (metadata jurnal) https://journal.unnes.ac.id/journals/biosaintifika/oai, pertama di-harvest 5 Nov 2026, terakhir terlihat 8 Nov 2026.
Metadata asli (oai_dc) 
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	<dc:title xml:lang="en">In Silico Study of Cladosporol and Its Acyl Derivatives as Anti-Breast Cancer Against Alpha-Estrogen Receptor</dc:title>
	<dc:creator xml:lang="en">Herdiansyah, Mochammad Aqilah </dc:creator>
	<dc:creator xml:lang="en">Ansori, Arif Nur Muhammad</dc:creator>
	<dc:creator xml:lang="en">Kharisma, Viol Dhea </dc:creator>
	<dc:creator xml:lang="en">Alifiansyah, Mochamad Radika Tory </dc:creator>
	<dc:creator xml:lang="en">Anggraini, Dhea </dc:creator>
	<dc:creator xml:lang="en">Priyono, Qiara Amelia Putri </dc:creator>
	<dc:creator xml:lang="en">Yusniasari, Putri Antika </dc:creator>
	<dc:creator xml:lang="en">Fetty, Amelia Julia Tria </dc:creator>
	<dc:creator xml:lang="en">Zainul, Rahadian</dc:creator>
	<dc:creator xml:lang="en">Rebezov, Maksim </dc:creator>
	<dc:creator xml:lang="en">Kolesnik, Evgeniy </dc:creator>
	<dc:creator xml:lang="en">Maksimiuk, Nikolai </dc:creator>
	<dc:subject xml:lang="en">Acyl derivatives, ADMET properties, Alpha-estrogen receptor, Anti-breast cancer, Cladosporol</dc:subject>
	<dc:description xml:lang="en">Breast cancer is a chronic health problem that causes 690,000 deaths worldwide. The development of secondary metabolite compounds from natural preparations through an in silico approach is needed as a predictive tool to prevent breast cancer, one of them is cladosporol from Cladosporium spp. This study aims to utilize an in silico approach to predict the potential of cladosporol against alpha-estrogen receptors. The alpha-estrogen receptor with code 6CBZ was selected based on group function as pharmacophore in ligand-receptor interaction. The methods used in this study are by using an in silico approach with Molegro Virtual Docker (MVD) Ver 5.5 for the docking process and CABS-flex 2.0 for identifying the stability of the complexes. ADMET properties analysis was also performed to know the pharmacokinetics attributes of cladosporol. Based on research conducted, stated that cladosporol octanoate has the lowest rerank score with a -84.3593 value and the RMSD value is 1.195 Å so it’s valid for molecular docking. Exploration of cladosporol for anti-breast cancer from Cladosporium spp fungi can be a novelty for the development of future pharmaceutical research. Thus, the development of anti-cancer drugs for early prevention can be carried out to reduce the number of breast cancer cases worldwide.</dc:description>
	<dc:publisher xml:lang="en">Universitas Negeri Semarang</dc:publisher>
	<dc:date>2024-04-20</dc:date>
	<dc:type>info:eu-repo/semantics/article</dc:type>
	<dc:type>info:eu-repo/semantics/publishedVersion</dc:type>
	<dc:type xml:lang="en">Peer-reviewed Article</dc:type>
	<dc:format>application/pdf</dc:format>
	<dc:identifier>https://journal.unnes.ac.id/journals/biosaintifika/article/view/949</dc:identifier>
	<dc:identifier>10.15294/biosaintifika.v15i1.949</dc:identifier>
	<dc:source xml:lang="en">Biosaintifika: Journal of Biology &amp; Biology Education; Vol. 16 No. 1 (2024): April 2024; 142-154</dc:source>
	<dc:source>2338-7610</dc:source>
	<dc:source>2085-191X</dc:source>
	<dc:source>10.15294/biosaintifika.v16i1</dc:source>
	<dc:language>eng</dc:language>
	<dc:relation>https://journal.unnes.ac.id/journals/biosaintifika/article/view/949/176</dc:relation>
	<dc:rights xml:lang="en">Copyright (c) 2024 Biosaintifika: Journal of Biology &amp; Biology Education</dc:rights>
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