Are docking scores and IC50 values of PLpro inhibitors correlated?

Identifier:  TFG:6617

Handle: https://hdl.handle.net/20.500.11797/TFG6617

Authors:  Pasquali, Camilla

Abstract:
The pandemic, called COVID-19, was caused by the SARS-CoV-2 virus. During the pandemic different pharmacological targets have been studied and papain-like protease and its inhibitors have been characterized in order to develop new drugs. Thus, this work aims to collect and analyse (by protein-ligand docking) some PLpro inhibitors whose enzymatic activity has been experimentally evaluated (IC50 values). So the objective of the analysis is to evaluate whether the docking scores obtained from protein-ligand docking and the experimentally measured IC50 values correlated. In this study, we have analysed 216 SARS-CoV-2 PLpro inhibitors and show that for PLpro there is no correlation