Anticoagulants as Potential SARS-CoV-2 M<sup>pro</sup> Inhibitors for COVID-19 Patients: In Vitro, Molecular Docking, Molecular Dynamics, DFT, and SAR Studies

Anticoagulants as Potential SARS-CoV-2 M<sup>pro</sup> Inhibitors for COVID-19 Patients: In Vitro, Molecular Docking, Molecular Dynamics, DFT, and SAR Studies

In this article, 34 anticoagulant drugs were screened in silico against the main protease (M<sup>pro</sup>) of SARS-CoV-2 using molecular docking tools. Idraparinux, fondaparinux, eptifibatide, heparin, and ticagrelor demonstrated the highest binding affinities towards SARS-CoV-2 M<su...

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Bibliographic Details
Main Authors: Ayman Abo Elmaaty, Wagdy M. Eldehna, Muhammad Khattab, Omnia Kutkat, Radwan Alnajjar, Ahmed N. El-Taweel, Sara T. Al-Rashood, Mohammed A. S. Abourehab, Faizah A. Binjubair, Mohamed A. Saleh, Amany Belal, Ahmed A. Al-Karmalawy
Format: Article
Language:English
Published: MDPI AG 2022-10-01
Series:International Journal of Molecular Sciences
Subjects:
SARS-CoV-2
M<sup>pro</sup>
anticoagulants
in vitro
in silico
Online Access:https://www.mdpi.com/1422-0067/23/20/12235

Internet

https://www.mdpi.com/1422-0067/23/20/12235

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