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All Journal VALENSI Jurnal Pendidikan Kimia Jurnal Pendidikan IPA Indonesia Prosiding Pendidikan Sains INDONESIAN JOURNAL OF PHARMACY Jurnal Penelitian Pendidikan IPA (JPPIPA) PAEDAGOGIA Journal of Economic, Bussines and Accounting (COSTING) Indonesian Journal of Chemistry JKPK (Jurnal Kimia dan Pendidikan Kimia) SAP (Susunan Artikel Pendidikan) SEMAR (Jurnal Ilmu Pengetahuan, Teknologi, dan Seni bagi Masyarakat) Jurnal Abdi Masyarakat Indonesia
Elfi Susanti V. H.
Bachelor Program Of Chemistry Education, Faculty Of Teacher Training And Education, Universitas Sebelas Maret, Indonesia Jl.Ir Sutami No 36 A, Surakarta, Central Java, Indonesia
Agriculture, Biological Sciences & Forestry Humanities Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Economics, Econometrics & Finance Education Engineering Environmental Science Languange, Linguistic, Communication & Media Materials Science & Nanotechnology Medicine & Pharmacology Physics Public Health Social Sciences

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Journal : VALENSI

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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 Mulyani, Sri; Lestari, Nova Dwi; Samodra, Imam; Wibowo, Fajar Rakhman; VH, Elfi Susanti; Ardyanto, Tonang Dwi
Jurnal Kimia Valensi Vol. 11 No. 1 (2025): Jurnal Kimia VALENSI
Publisher : Department of Chemistry, Faculty of Science and Technology Syarif Hidayatullah Jakarta State Islamic University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.15408/jkv.v11i1.44709

Abstract

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.
Co-Authors Adi, Yulia Kristi Agustin Wulandari Anastasia Diaz Pramesti Anastasia Diaz Pramesti Ari Syahidul Shidiq Ashadi, . Asna, Lilis Sofiyatul Aufa Vib Mitsalina Bayu Antrakusuma Catur Saputro, Agung Nugroho Dwi Retno Sari Endang Susilowati Endang Susilowati Fajar Rakhman Wibowo Hartantia, Restika Maulidina Iis Alviah Imam Sri Nugroho Juniar Fauziatul Azizah Lestari, Nova Dwi Lintang Nur Agia Luthfiana, Eva Magdalena, Octaviany Maria Ulfa Martini, Kus Sri Melati Kusuma Wardani Mohammad Masykuri Muhammad Hizbul Wathon Mulatsari, Desi Mulyani, Bakti Mulyani, Sri Mustofa Mustofa Muzzazinah Muzzazinah Nastiti, D. Ninda Dwi Cahya Devi Nurma Yunita Indriyanti Nurma Yunita Indriyanti Nurma Yunita Indriyanti Nurman Perdana, R. Pramesthi, Hilda Nita Rahardjo, S. B. Rahmawati, Ani Ramandika, Muhammad Gunawan Dwi Redjeki, Tri Redjeki, Tri Redjeki, Tri Sabirin Matsjeh Safitri, Nadia Indri Salim, Eko Nur Samodra, Imam Saputro, Agung Nugroho Catur Saputro, Sulistyo Sastika, Agasta Ria Sentot Budi Raharjo Setiawan, Dwi Arief Setiyani Setiyani Sri Mulyani Sri Mulyani Sri Mulyani Sri Mulyani Sri Retno Dwi Ariani Sri Retno Dwi Ariani Sri Retno Dwi Ariani Sri Retno Dwi Ariani Sri Retno Dwi Ariani Sri Retno Dwi Ariani Sri Retno Dwi Ariani Sri Yamtinah Sugiharto, Sugiharto Sulistyo Saputro Suryadi Budi Utomo Suryadi Budi Utomo Suryadi Budi Utomo Suryani, Adik Annisa Fitri Suryanto, Eko Tonang Dwi Ardyanto Totiana, Fian Tri Prianti Tri Redjeki Tutik Dwi Wahyuningsih Utami, Budi Utomo, Suryadi Budi Widiastuti Agustina Eko Setyowati Wulandari, Lilis Yandi Syukri Zulkarnaen, Rizmoon Nurul