Predicted Treatment for COVID-19 Infection: Design, Docking Study and ADMET Prediction of Novel Small Molecules as Serine Protease Inhibitors

Phoebe F. Lamie; John N. Philoppes

Abstract

Predicted Treatment for COVID-19 Infection: Design, Docking Study and ADMET Prediction of Novel Small Molecules as Serine Protease Inhibitors

Author(s): Phoebe F. Lamie* and John N. Philoppes

Nowadays, pandemic coronavirus disease COVID-19, first appeared in Wuhan, China, in December 2019, results in serious global threats to public health, economic and social habits. The aim of this work is to design new compounds with general pharmacophores that mimic seine protease inhibitors (such as camostat mesylate), TMPRSS2 inhibitors, antiviral agents and mucolytic cough suppressant agents. The designed eight compounds were subject to molecular docking study, drug-likeness and in-silico ADMET prediction. Most of the compounds, especially TDa, TDd, TDe, TDf and TDh exhibited good results in docking study inside TMPRSS2 active site and bioavailiability and toxicity evaluation. They could be promising candidates as drug leads for development anti-SARS-Cov-2, the fatal pandemic disease, and therapeutics in the near future.

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