In Silico Drug Discovery For Sars-Cov-2 Papain-Like Protease

Author

Olivia Haskin, Wayne State University

Access Type

Open Access Embargo

Date of Award

1-1-2023

Degree Type

Thesis

Degree Name

M.S.

Department

Biochemistry and Molecular Biology

First Advisor

Ladislau C. Kovari

Abstract

SARS-CoV-2 Papain-like protease is an essential viral protein for viral replication. In our lab, we hypothesize that successful inhibition of this protease will stop viral replication and allow for clearance of the infection by the host. The work described here aimed to design and execute an in silico drug discovery workflow for successfully selecting PLpro inhibitors from the Mcule purchasable compound database. This work reports such a workflow and nine potential compounds for in vitro testing. This work also describes structural activity relationship analysis of a proprietary set of PLpro inhibitors synthesized by medicinal chemistry collaborators and makes recommendations for how to achieve improved potency through in silico tools.

Comments

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Recommended Citation

Haskin, Olivia, "In Silico Drug Discovery For Sars-Cov-2 Papain-Like Protease" (2023). Wayne State University Theses. 917.
https://digitalcommons.wayne.edu/oa_theses/917