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Arch Microbiol
. 2024 Jan 19;206(2):69.
doi: 10.1007/s00203-023-03761-z. Identifying novel inhibitors targeting Exportin-1 for the potential treatment of COVID-19
Tanuj Sharma 1 , Tanmoy Mondal 2 3 , Sajid Khan 4 , Marianela Patzi Churqui 5 , Kristina Nyström 5 , Ketan Thombare 2 3 , Mohammad Hassan Baig 6 , Jae-June Dong 7
Affiliations
The nuclear export protein 1 (XPO1) mediates the nucleocytoplasmic transport of proteins and ribonucleic acids (RNAs) and plays a prominent role in maintaining cellular homeostasis. XPO1 has emerged as a promising therapeutic approach to interfere with the lifecycle of many viruses. In our earlier study, we proved the inhibition of XPO1 as a therapeutic strategy for managing SARS-COV-2 and its variants. In this study, we have utilized pharmacophore-assisted computational methods to identify prominent XPO1 inhibitors. After several layers of screening, a few molecules were shortlisted for further experimental validation on the in vitro SARS-CoV-2 cell infection model. It was observed that these compounds reduced spike positivity, suggesting inhibition of SARS-COV-2 infection. The outcome of this study could be considered further for developing novel antiviral therapeutic strategies against SARS-CoV-2.
Keywords: Docking; Machine learning; Molecular dynamics; SARS-CoV-2; XPO1.
. 2024 Jan 19;206(2):69.
doi: 10.1007/s00203-023-03761-z. Identifying novel inhibitors targeting Exportin-1 for the potential treatment of COVID-19
Tanuj Sharma 1 , Tanmoy Mondal 2 3 , Sajid Khan 4 , Marianela Patzi Churqui 5 , Kristina Nyström 5 , Ketan Thombare 2 3 , Mohammad Hassan Baig 6 , Jae-June Dong 7
Affiliations
- PMID: 38240823
- DOI: 10.1007/s00203-023-03761-z
The nuclear export protein 1 (XPO1) mediates the nucleocytoplasmic transport of proteins and ribonucleic acids (RNAs) and plays a prominent role in maintaining cellular homeostasis. XPO1 has emerged as a promising therapeutic approach to interfere with the lifecycle of many viruses. In our earlier study, we proved the inhibition of XPO1 as a therapeutic strategy for managing SARS-COV-2 and its variants. In this study, we have utilized pharmacophore-assisted computational methods to identify prominent XPO1 inhibitors. After several layers of screening, a few molecules were shortlisted for further experimental validation on the in vitro SARS-CoV-2 cell infection model. It was observed that these compounds reduced spike positivity, suggesting inhibition of SARS-COV-2 infection. The outcome of this study could be considered further for developing novel antiviral therapeutic strategies against SARS-CoV-2.
Keywords: Docking; Machine learning; Molecular dynamics; SARS-CoV-2; XPO1.