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Journal of Biomolecular Structure and Dynamics Volume 40, 2022 - Issue 21
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Research Articles

Quantitative structure-activity relationships, molecular docking and molecular dynamics simulations reveal drug repurposing candidates as potent SARS-CoV-2 main protease inhibitors

Anacleto Silva de SouzaDepartment of Microbiology, Institute of Biomedical Sciences, University of São Paulo, São Paulo, BrazilCorrespondence[email protected] [email protected]
,
Robson Francisco de SouzaDepartment of Microbiology, Institute of Biomedical Sciences, University of São Paulo, São Paulo, Brazil
&
Cristiane Rodrigues GuzzoDepartment of Microbiology, Institute of Biomedical Sciences, University of São Paulo, São Paulo, BrazilCorrespondence[email protected]
Pages 11339-11356 | Received 02 May 2021, Accepted 15 Jul 2021, Published online: 09 Aug 2021

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V. Kumar, S. Kar, P. De, K. Roy & J. Leszczynski. (2022) Identification of potential antivirals against 3CLpro enzyme for the treatment of SARS-CoV-2: A multi-step virtual screening study. SAR and QSAR in Environmental Research 33:5, pages 357-386.
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Articles from other publishers (3)

Vitor Martins de Freitas Amorim, Robson Francisco de Souza, Cristiane Rodrigues Guzzo & Anacleto Silva de Souza. (2023) Molecular Dynamics Simulations Suggest SARS-CoV-2 3CLpro Mutations in Beta and Omicron Variants Do Not Alter Binding Affinities for Cleavage Sites of Non-Structural Proteins. COVID 3:4, pages 622-636.
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Kaifu Gao, Rui Wang, Jiahui Chen, Limei Cheng, Jaclyn Frishcosy, Yuta Huzumi, Yuchi Qiu, Tom Schluckbier, Xiaoqi Wei & Guo-Wei Wei. (2022) Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2. Chemical Reviews 122:13, pages 11287-11368.
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Yasunari Matsuzaka & Yoshihiro Uesawa. (2022) A Deep Learning-Based Quantitative Structure–Activity Relationship System Construct Prediction Model of Agonist and Antagonist with High Performance. International Journal of Molecular Sciences 23:4, pages 2141.
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