tetano
Editor, Senior Moderator
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[SUP] 1 [/SUP], Tanmoy Mondal[SUP] 2 3 [/SUP], Sajid Khan[SUP] 4 [/SUP], Marianela Patzi Churqui[SUP] 5 [/SUP], Kristina Nyström[SUP] 5 [/SUP], Ketan Thombare[SUP] 2 3 [/SUP], Mohammad Hassan Baig[SUP] 6 [/SUP], Jae-June Dong[SUP] 7 [/SUP]
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[SUP] 1 [/SUP], Tanmoy Mondal[SUP] 2 3 [/SUP], Sajid Khan[SUP] 4 [/SUP], Marianela Patzi Churqui[SUP] 5 [/SUP], Kristina Nyström[SUP] 5 [/SUP], Ketan Thombare[SUP] 2 3 [/SUP], Mohammad Hassan Baig[SUP] 6 [/SUP], Jae-June Dong[SUP] 7 [/SUP]
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.