Molecular docking analysis of N-substituted Oseltamivir derivatives with the SARS-CoV-2 main protease

Assia Belhassan; Samir Chtita; Hanane Zaki; Tahar Lakhlifi; Mohammed Bouachrine

doi:10.6026/97320630016404

Molecular docking analysis of N-substituted Oseltamivir derivatives with the SARS-CoV-2 main protease

Bioinformation. 2020 May 31;16(5):404-410. doi: 10.6026/97320630016404. eCollection 2020.

Authors

Assia Belhassan¹, Samir Chtita², Hanane Zaki¹, Tahar Lakhlifi¹, Mohammed Bouachrine^{1

3}

Affiliations

¹ Molecular Chemistry and Natural Substances Laboratory, Faculty of Science, Moulay Ismail University of Meknes, Morocco.
² Laboratory of physical chemistry and materials, Faculty of science Ben M'Sik, Hassan II University of Casablanca, Casablanca, Morocco.
³ EST Khenifra, Sultan Moulay Sliman University, Benimellal, Morocco.

Abstract

The identification of chemotherapeutic drugs against Novel Coronavirus (2019-nCoV) is a significant requirement due to the rapid rise in deaths due to Corona Viral Infection all around the world. Therefore, it is of interest to document the molecular docking analysis data of 32 N-substituted Oseltamivir derivatives inhibitors of influenza virus H5N1 with the Novel Coronavirus main protease (2019-nCoV). We describe the optimal binding features of Oseltamivir derivatives with the SARS-Cov-2 main protease (Code PDB: 6LU7) for further consideration.

Keywords: COVID-19; Coronavirus; H5N1; SARS-CoV-2; molecular docking; oseltamivir.