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Molecular Simulation Volume 48, 2022 - Issue 5
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Articles

Repurposing of approved drugs and nutraceuticals to identify potential inhibitors of SARS-COV-2’s entry into human host cells: a structural analysis using induced-fit docking, MMGBSA and molecular dynamics simulation approach

Rajdeep Raya Department of Pharmaceutical Chemistry, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, IndiaORCID Iconhttps://orcid.org/0000-0001-8526-8580
ORCID Icon,
Sumit Raosaheb Birangala Department of Pharmaceutical Chemistry, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, India
,
Fajeelath Fathimaa Department of Pharmaceutical Chemistry, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, India
,
G. Varadaraj Bhata Department of Pharmaceutical Chemistry, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, India
,
Mahadev Raob Department of Pharmacy Practice, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, IndiaORCID Iconhttps://orcid.org/0000-0003-3322-5399
ORCID Icon &
G. Gautham Shenoya Department of Pharmaceutical Chemistry, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, IndiaCorrespondence[email protected]
Pages 367-386 | Received 31 Jul 2021, Accepted 02 Dec 2021, Published online: 03 Feb 2022

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