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Journal of Biomolecular Structure and Dynamics Volume 39, 2021 - Issue 13
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Research Articles

Pharmacoinformatics and molecular dynamics simulation studies reveal potential covalent and FDA-approved inhibitors of SARS-CoV-2 main protease 3CLpro

Mubarak A. Alamria Department of Pharmaceutical Chemistry, College of Pharmacy, Prince Sattam Bin Abdulaziz University, Alkarj, Saudi Arabia
,
Muhammad Tahir ul Qamarb College of Life Science and Technology, Guangxi University, Nanning, P. R. ChinaCorrespondence[email protected] [email protected]
ORCID Iconhttps://orcid.org/0000-0003-4832-4250
ORCID Icon,
Muhammad Usman Mirzac Department of Pharmaceutical and Pharmacological Sciences, Rega Institute for Medical Research, Medicinal Chemistry, University of Leuven, Leuven, BelgiumORCID Iconhttps://orcid.org/0000-0001-9120-2414
ORCID Icon,
Rajendra Bhadaned Structural Bioinformatics Laboratory, Faculty of Science and Engineering, Biochemistry, Åbo Akademi University, Turku, Finland;e Pharmaceutical Sciences Laboratory, Faculty of Science and Engineering, Pharmacy, Åbo Akademi University, Turku, Finland
,
Safar M. Alqahtania Department of Pharmaceutical Chemistry, College of Pharmacy, Prince Sattam Bin Abdulaziz University, Alkarj, Saudi Arabia
,
Iqra Muneerf School of Life Sciences, University of Science and Technology of China, Hefei, P. R. China
,
Matheus Froeyenc Department of Pharmaceutical and Pharmacological Sciences, Rega Institute for Medical Research, Medicinal Chemistry, University of Leuven, Leuven, Belgium
&
Outi M. H. Salo-Ahend Structural Bioinformatics Laboratory, Faculty of Science and Engineering, Biochemistry, Åbo Akademi University, Turku, Finland;e Pharmaceutical Sciences Laboratory, Faculty of Science and Engineering, Pharmacy, Åbo Akademi University, Turku, FinlandCorrespondence[email protected] [email protected]
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Pages 4936-4948 | Received 27 Feb 2020, Accepted 08 Jun 2020, Published online: 24 Jun 2020

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