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All Journal VALENSI Nexus Kedokteran Komunitas WARTA The Indonesian Journal of Public Health Jurnal Gizi dan Kesehatan GIZI INDONESIA INDONESIAN JOURNAL OF APPLIED PHYSICS AcTion: Aceh Nutrition Journal Jurnal Gizi Klinik Indonesia Sebatik Indonesian Journal of Clinical Pathology and Medical Laboratory (IJCPML) Jurnal Aisyah : Jurnal Ilmu Kesehatan Nusantara Science and Technology Proceedings Jurnal Dharma Bhakti Ekuitas Narra J Jurnal Jaminan Kesehatan Nasional JKKI : Jurnal Kedokteran dan Kesehatan Indonesia Smart Society Empowerment Journal Gema Lingkungan Kesehatan Plexus Medical Journal FISIO MU: Physiotherapy Evidences Media Penelitian dan Pengembangan Kesehatan
Tonang Dwi Ardyanto
Departement Of Clinical Pathology, Faculty Of Medicine, Sebelas Maret University, Indonesia
Agriculture, Biological Sciences & Forestry Humanities Astronomy Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Computer Science & IT Decision Sciences, Operations Research & Management Dentistry Economics, Econometrics & Finance Education Energy Engineering Environmental Science Health Professions Immunology & microbiology Law, Crime, Criminology & Criminal Justice Materials Science & Nanotechnology Medicine & Pharmacology Neuroscience Nursing Physics Public Health Social Sciences Veterinary Other

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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 Adang Muhammad Gugun, Adang Muhammad Adji Suwandono Adji Suwandono Agung Susanto Agus Kristiyanto Agus Kristiyanto Agus Sholikin Agus Sholikin Agus, Telly P. Ambar Mudigdo Amilia Yuni Damayanti Amin Subandrio, Amin Andikashwari, Sekarnira Andri Haryanto Anik Lestari Anwar, Fuad Aprilningsih, Hendrastutik Apriningsih, Apriningsih Apriningsih Apriningsih, Hendrastutik Ari Natalia Probandari Ari Probandari Artika Ramadhani Astri Tantri Indriani Astri Tantri Indriani Astri Tantri Indriani Avelia, Annisa Ayunda Oktavia Badri, Baarizah Febriana Benyamin Saut Berty Denny Hermawati Betty Suryawati Bismantara, Haryo Brian Wasita Brian Wasita Cari Cari Citra Jaya Dedy Revelino Delta Nur Septianingsih Deviro Deviro Dewi, Herlina K. Dian Ariningrum Donald Pardede Dono Indarto Dono Indarto Dyanneza, Frieska Elfi Susanti V. H. Ema Nur Fitriana Endang Suparniati Erzan Dhanalvin Eti Poncorini Pamungkasari Fajar Rakhman Wibowo Firdaus Hafidz As Shidieq Firdaus, Nais Volum Florentinus Nurtitus Frieska Dyanneza Frieska Dyanneza Frieska Dyanneza Gautama, Coana S. Gilbert Renardi Kusila Hendrastutik Apriningsih Hendrastutik Apriningsih Hendrastutik Apriningsih Hendrastutik Apriningsih Hermawati, Berty D. Hidayat, Syamsu Ida Nurwati Ika Mukti Virgiyanti Ika Mukti Virgiyanti Indriani, Astri Tantri Iskandar, Kasir Isnanda Putri Nur Istiqomah Istiqomah, Isnanda Putri Nur Khariri Khariri Kuncorowati, Niken Dwi Aryani Kuncorowati, Niken Dyah Aryani Kurniawati, Golda Laily Shofiyah Laily Shofiyah Lestari, Nova Dwi Maria Galuh Kamenyangan Maria Galuh Kamenyangan Sari, Maria Galuh Kamenyangan Maria Sekar Cahyaningrum Moh Fanani Mohtar Yunianto Muchtar Hanafi Muttaqien Muttaqien, Muttaqien Myrtha, Risalina Niken Dwi Aryani Kuncorowati Niken Dyah Aryani Kuncorowati Niken Dyah Aryani Kuncorowati Nisri Ina Zahrah Novianto Adi Nugroho Nugroho, Novianto Adi Nur Hafidha Hikmayani Nurhasan Agung Prabowo Prabowo, Nurhasan A. Prabowo, Nurhasan Agung Putranto, Wachid Putri, Desy P. Qadrijati, Isna Ragil Rahma Nafila Ratih Tri Amelia Resta Farits Pradana Reviono Rini Astuti Risalina Myrtha Risalina Myrtha Rizky Amalia Puspitaningrum Rusliana, Eka Samodra, Imam Shofiyah, Laily Soeparmi Soeparmi Soetrisno Soetrisno Sri Indratni Sri Indratni Sri Mulyani Sugiarto S Tahono Tahono Tsalatshita, Risky Wan Aisyiah Baros Widana Primaningtyas Wulandari, Evi L. Yeni Farida Yulia Sari Yulita Hendrartini