ChemRxiv
These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
1/1
0/0

In Silico Pharmacophore Study and Structural Optimization of Nafamostat Yield Potentially Novel Transmembrane Protease Serine 2 (TMPRSS2) Inhibitors Which Block the Entry of SARS-CoV-2 Virus into Human Cells

preprint
submitted on 20.05.2020 and posted on 21.05.2020 by Bach Nguyen

The past 6 months since December 2019 were marked by the COVID-19 pandemic caused from the Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Due to the urgent state worldwide, many efforts have been directed on repurposing approved drugs to facilitate the discovery of effective therapies. In this work, I employ molecular docking (in silico) as an approach to study the intermolecular interactions between Nafamostat mesylate – an approved anticoagulant drug, and transmembrane serine protease 2 (TMPRSS2) which is crucial for coronaviruses to enter host cells. Furthermore, structural optimization of Nafamostat is performed using pharmacophoric approach which indicates some small molecules as potentially effective TMPRSS2 inhibitors and pharmaceutical candidates for COVID-19 pandemic.


History

Email Address of Submitting Author

nguyen.bach.xuan@g.mbox.nagoya-u.ac.jp

Institution

Department of Chemistry, School of Science, Nagoya University

Country

Japan

ORCID For Submitting Author

0000-0002-7790-0053

Declaration of Conflict of Interest

There are no competing financial interests.

Exports