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Search for SARS-CoV-2 Inhibitors. Is it still needed?Molecular Docking Study of Teicoplanin Derivatives and Vancomycin against SARS-CoV-2 Mpro

VALENSI · Vol. ume No. 1 (2025) · hlm. 60–68

DOI
10.15408/jkv.v11i1.44709
ISSN
2548-3013, 2460-6065
Terbit
2025-05-31
Penerbit
Department of Chemistry, Faculty of Science and Technology Syarif Hidayatullah Jakarta State Islamic University
Bahasa
eng
Lisensi
creativecommons.org/licenses/by-sa/4.0

Abstrak

Coronaviruses have been known since 2002 in the case of SARS (Severe Acute Respiratory Syndrome). SARS-CoV-2, the cause of the COVID-19 pandemic, is believed to be an evolution of the SARS-causing coronavirus (SARS-CoV). This evolution shows the complex interaction dynamics between the virus and the host, which have characterized the emergence of new SARS-CoV-2 strain variations until now. Therefore, the search for these antiviral drugs is still critical. MPro is one of the important proteins for the life cycle of pathogenic coronaviruses, so it is an attractive target for developing drugs that inhibit this virus. This study examined the interaction of teicoplanin derivatives and vancomycin as SARS-CoV-2 MPro (6LU7) inhibitors through molecular docking with Autodock Vina. The smallest RMSD value was selected and stored to calculate the energy value. The image of atoms in the ligand and receptor was processed with Autodock Tools, LigPlus, and PyMOL. The study showed that teicoplanin derivatives such as teicoplanin aglycone, teicoplanin-A3-1, and vancomycin had the potential as SARS-CoV-2 Mpro inhibitors. Based on the interaction at the active site and the obtained ΔG values, even the teicoplanin aglycon had a more significant inhibitory potential than other potent inhibitors such as N3.

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  • Sebelas Maret University
  • Indonesia University of Education
  • State University of Malang
  • Universitas Jambi
  • State University of Jakarta
  • State University of Semarang
  • Universitas Islam Negeri Ar-Raniry
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Rekan penulisOrganisasiArtikel bersama
Wiji WijiIndonesia University of Education3
Sentot Budi RahardjoSebelas Maret University3
Witri Wahyu LestariSebelas Maret University2
Soerya Dewi MarliyanaSebelas Maret University2
Sulistyo SaputroSebelas Maret University1
Murwani Dewi WijayantiSebelas Maret University1
D. NastitiAfiliasi tidak diketahui1
Ryzal PerdanaSebelas Maret University1
Liliasari LiliasariIndonesia University of Education1
E. Nursa'adahAfiliasi tidak diketahui1
Muhammad Nurul HanaIndonesia University of Education1
Hayuni Retno WidartiState University of Malang1
Ana PermanasariState University of Malang1
Dian SavitriState University of Semarang1
Ninuk LustyantieState University of Jakarta1
Rina MarianiUniversitas Jambi1
Nurlinawati NurlinawatiUniversitas Jambi1
NurlinawatiAfiliasi tidak diketahui1
Chusnur RahmiUniversitas Islam Negeri Ar-Raniry1
Tuszie WidhiyantiIndonesia University of Education1
Galuh YulianiIndonesia University of Education1
Jihan Assyifa FatihahIndonesia University of Education1
Riandy PutraSebelas Maret University1
Bambang Heru SusantoUniversity of Indonesia1
Mohtar YuniantoSebelas Maret University1
Fuad AnwarSebelas Maret University1
Soeparmi SoeparmiSebelas Maret University1
Cari CariSebelas Maret University1
Delta Nur SeptianingsihSebelas Maret University1
Resta Farits PradanaSebelas Maret University1
Maulidan FirdausSebelas Maret University1
Desi Suci HandayaniSebelas Maret University1
Venty SuryantiSebelas Maret University1
Alfia Uke TaharaSebelas Maret University1

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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">Search for SARS-CoV-2 Inhibitors. Is it still needed?Molecular Docking Study of Teicoplanin Derivatives and Vancomycin against SARS-CoV-2 Mpro</dc:title>
	<dc:creator xml:lang="en">Mulyani, Sri</dc:creator>
	<dc:creator xml:lang="en">Lestari, Nova Dwi </dc:creator>
	<dc:creator xml:lang="en">Samodra, Imam </dc:creator>
	<dc:creator xml:lang="en">Wibowo, Fajar Rakhman </dc:creator>
	<dc:creator xml:lang="en">VH, Elfi Susanti </dc:creator>
	<dc:creator xml:lang="en">Ardyanto, Tonang Dwi </dc:creator>
	<dc:subject xml:lang="en">Inhibitors</dc:subject>
	<dc:subject xml:lang="en">molecular docking</dc:subject>
	<dc:subject xml:lang="en">Mpro COVID-19</dc:subject>
	<dc:subject xml:lang="en">6LU7</dc:subject>
	<dc:subject xml:lang="en">teicoplanin</dc:subject>
	<dc:description xml:lang="en">Coronaviruses have been known since 2002 in the case of SARS (Severe Acute Respiratory Syndrome). SARS-CoV-2, the cause of the COVID-19 pandemic, is believed to be an evolution of the SARS-causing coronavirus (SARS-CoV). This evolution shows the complex interaction dynamics between the virus and the host, which have characterized the emergence of new SARS-CoV-2 strain variations until now. Therefore, the search for these antiviral drugs is still critical. MPro is one of the important proteins for the life cycle of pathogenic coronaviruses, so it is an attractive target for developing drugs that inhibit this virus. This study examined the interaction of teicoplanin derivatives and vancomycin as SARS-CoV-2 MPro (6LU7) inhibitors through molecular docking with Autodock Vina. The smallest RMSD value was selected and stored to calculate the energy value. The image of atoms in the ligand and receptor was processed with Autodock Tools, LigPlus, and PyMOL. The study showed that teicoplanin derivatives such as teicoplanin aglycone, teicoplanin-A3-1, and vancomycin had the potential as SARS-CoV-2 Mpro inhibitors. Based on the interaction at the active site and the obtained ΔG values, even the teicoplanin aglycon had a more significant inhibitory potential than other potent inhibitors such as N3.</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>2025-05-31</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/44709</dc:identifier>
	<dc:identifier>10.15408/jkv.v11i1.44709</dc:identifier>
	<dc:source xml:lang="en">Jurnal Kimia Valensi; Jurnal Kimia VALENSI,  Volume 11, No. 1, May 2025; 60-68</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/44709/17964</dc:relation>
	<dc:rights xml:lang="en">Copyright (c) 2025 Sri Mulyani</dc:rights>
	<dc:rights xml:lang="en">https://creativecommons.org/licenses/by-sa/4.0</dc:rights>
</oai_dc:dc>