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Journal of Biomolecular Structure and Dynamics Volume 40, 2022 - Issue 22
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Research Articles

SARS-COV-2 Mpro conformational changes induced by covalently bound ligands

Glaucio Monteiro Ferreiraa Department of Clinical and Toxicological Analyses, School of Pharmaceutical Sciences, University of São Paulo, São Paulo, Brazil;b Department of Oncology and Pneumonology, Internal Medicine VIII, University Hospital Tübingen, Tübingen, GermanyView further author information
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Thales Kronenbergerb Department of Oncology and Pneumonology, Internal Medicine VIII, University Hospital Tübingen, Tübingen, Germany;c School of Pharmacy, Faculty of Health Sciences, University of Eastern Finland, Kuopio, FinlandView further author information
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Arun Kumar Tonduruc School of Pharmacy, Faculty of Health Sciences, University of Eastern Finland, Kuopio, FinlandView further author information
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Rosario Dominguez Crespo Hirataa Department of Clinical and Toxicological Analyses, School of Pharmaceutical Sciences, University of São Paulo, São Paulo, BrazilView further author information
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Mario Hiroyuki Hirataa Department of Clinical and Toxicological Analyses, School of Pharmaceutical Sciences, University of São Paulo, São Paulo, BrazilCorrespondence[email protected] [email protected]
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&
Antti Posob Department of Oncology and Pneumonology, Internal Medicine VIII, University Hospital Tübingen, Tübingen, Germany;c School of Pharmacy, Faculty of Health Sciences, University of Eastern Finland, Kuopio, FinlandCorrespondence[email protected] [email protected]
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Pages 12347-12357 | Received 20 May 2021, Accepted 16 Aug 2021, Published online: 13 Sep 2021

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Roshny Prasad, Harikrishnan Ajith, Naveen Kumar Chandrakumaran, Pawan Dnyaneshwar Khangar, Anand Mohan & Shijulal Nelson-Sathi. (2023) In silico study identifies peptide inhibitors that negate the effect of non-synonymous mutations in major drug targets of SARS-CoV-2 variants. Journal of Biomolecular Structure and Dynamics 41:19, pages 9551-9561.
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Articles from other publishers (6)

Thales Kronenberger, Stefan A. Laufer & Thanigaimalai Pillaiyar. (2023) COVID-19 therapeutics: Small-molecule drug development targeting SARS-CoV-2 main protease. Drug Discovery Today 28:6, pages 103579.
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Lucianna H. Santos, Thales Kronenberger, Renata G. Almeida, Elany B. Silva, Rafael E. O. Rocha, Joyce C. Oliveira, Luiza V. Barreto, Danielle Skinner, Pavla Fajtová, Miriam A. Giardini, Brendon Woodworth, Conner Bardine, André L. Lourenço, Charles S. Craik, Antti Poso, Larissa M. Podust, James H. McKerrow, Jair L. Siqueira-Neto, Anthony J. O’Donoghue, Eufrânio N. da Silva Júnior & Rafaela S. Ferreira. (2022) Structure-Based Identification of Naphthoquinones and Derivatives as Novel Inhibitors of Main Protease M pro and Papain-like Protease PL pro of SARS-CoV-2 . Journal of Chemical Information and Modeling 62:24, pages 6553-6573.
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Thanigaimalai Pillaiyar, Philipp Flury, Nadine Krüger, Haixia Su, Laura Schäkel, Elany Barbosa Da Silva, Olga Eppler, Thales Kronenberger, Tianqing Nie, Stephanie Luedtke, Cheila Rocha, Katharina Sylvester, Marvin R.I. Petry, James H. McKerrow, Antti Poso, Stefan Pöhlmann, Michael Gütschow, Anthony J. O’Donoghue, Yechun Xu, Christa E. Müller & Stefan A. Laufer. (2022) Small-Molecule Thioesters as SARS-CoV-2 Main Protease Inhibitors: Enzyme Inhibition, Structure–Activity Relationships, Antiviral Activity, and X-ray Structure Determination. Journal of Medicinal Chemistry 65:13, pages 9376-9395.
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Glaucio Monteiro Ferreira, Thanigaimalai Pillaiyar, Mario Hiroyuki Hirata, Antti Poso & Thales Kronenberger. (2022) Inhibitor induced conformational changes in SARS-COV-2 papain-like protease. Scientific Reports 12:1.
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Juliana C. Ferreira, Samar Fadl & Wael M. Rabeh. (2022) Key dimer interface residues impact the catalytic activity of 3CLpro, the main protease of SARS-CoV-2. Journal of Biological Chemistry 298:6, pages 102023.
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Luis Heriberto Vázquez-Mendoza, Humberto L. Mendoza-Figueroa, Juan Benjamín García-Vázquez, José Correa-Basurto & Jazmín García-Machorro. (2022) In Silico Drug Repositioning to Target the SARS-CoV-2 Main Protease as Covalent Inhibitors Employing a Combined Structure-Based Virtual Screening Strategy of Pharmacophore Models and Covalent Docking. International Journal of Molecular Sciences 23:7, pages 3987.
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