Journal article

Interaction of small molecules with the SARS-CoV-2 main protease in silico and in vitro validation of potential lead compounds using an enzyme-linked immunosorbent assay

Eleni Pitsillou, Julia Liang, Chris Karagiannis, Katherine Ververis, Kevion K Darmawan, Ken Ng, Andrew Hung, Tom C Karagiannis

Computational Biology and Chemistry | Elsevier | Published : 2020


Caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), the COVID-19 pandemic is ongoing, with no proven safe and effective vaccine to date. Further, effective therapeutic agents for COVID-19 are limited, and as a result, the identification of potential small molecule antiviral drugs is of particular importance. A critical antiviral target is the SARS-CoV-2 main protease (Mpro), and our aim was to identify lead compounds with potential inhibitory effects. We performed an initial molecular docking screen of 300 small molecules, which included phenolic compounds and fatty acids from our OliveNet™ library (224), and an additional group of curated pharmacological and dietary ..

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Funding Acknowledgements

We would like to acknowledge intellectual and financial support by McCord Research (Iowa, USA). JL and KKD are supported by an Australian Government Research Training Program Scholarship. We are indebted to Alfonso Perez Escudero and the team at Crowdfight COVID-19 for enabling access to supercomputing facilities, and to Matthew Gasperetti and the team at Hypernet Labs; Galileo, for enabling cloud computing for this project. We thank the National Computing Infrastructure (NCI), and the Pawsey Supercomputing Centre in Australia (funded by the Australian Government). Further, we thank the Spartan High Performance Computing service (University of Melbourne), and the Partnership for Advanced Computing in Europe (PRACE) for awarding the access to Piz Daint, hosted at the Swiss National Supercomputing Centre (CSCS), Switzerland.